9-(2H-1,3-benzodioxol-5-yl)-15-methyl-12-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4-(trifluoromethyl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaen-13-one

• ChemBase编号: 427408
• 分子式: C32H25F3N2O4S
• 平均质量: 590.6121096
• 单一同位素质量: 590.14871295
• SMILES: c1(c2n(c3c(SC(C2)c2cc4c(OCO4)cc2)ccc(C(F)(F)F)c3)c(cc1=O)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Cc1cc(=O)c(c2n1c1cc(ccc1SC(C2)c1ccc2c(c1)OCO2)C(F)(F)F)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C32H25F3N2O4S/c1-18-12-25(38)30(31(39)36-11-10-19-4-2-3-5-21(19)16-36)24-15-29(20-6-8-26-27(13-20)41-17-40-26)42-28-9-7-22(32(33,34)35)14-23(28)37(18)24/h2-9,12-14,29H,10-11,15-17H2,1H3
• InChIKey: CNDCIJPTKIYTEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2H-1,3-benzodioxol-5-yl)-15-methyl-12-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4-(trifluoromethyl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• IUPAC传统名: 9-(2H-1,3-benzodioxol-5-yl)-12-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-15-methyl-4-(trifluoromethyl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• 别名: 6-(1,3-benzodioxol-5-yl)-8-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-11-methyl-2-(trifluoromethyl)-6,7-dihydro-9H-pyrido[2,1-d][1,5]benzothiazepin-9-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 6.032356
• LogD (pH = 7.4): 6.0323563
• Log P: 6.0323563
• 摩尔折射率: 157.6884 cm^3
• 极化性: 57.863113 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.72
• LOG S: -7.52
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2