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

• ChemBase编号: 681224
• 分子式: C28H25F3N2O5S
• 平均质量: 558.5687096
• 单一同位素质量: 558.14362757
• SMILES: c1(c2n(c3c(SC(C2)c2cc4c(OCO4)cc2)ccc(C(F)(F)F)c3)c(cc1=O)C)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1c(=O)cc(n2c1CC(Sc1c2cc(cc1)C(F)(F)F)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C28H25F3N2O5S/c1-15-10-21(35)26(27(36)32-8-6-18(34)7-9-32)20-13-25(16-2-4-22-23(11-16)38-14-37-22)39-24-5-3-17(28(29,30)31)12-19(24)33(15)20/h2-5,10-12,18,25,34H,6-9,13-14H2,1H3
• InChIKey: LKPCCNALCVENRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2H-1,3-benzodioxol-5-yl)-12-(4-hydroxypiperidine-1-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
• IUPAC传统名: 9-(2H-1,3-benzodioxol-5-yl)-12-(4-hydroxypiperidine-1-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-[(4-hydroxy-1-piperidinyl)carbonyl]-11-methyl-2-(trifluoromethyl)-6,7-dihydro-9H-pyrido[2,1-d][1,5]benzothiazepin-9-one

理论计算性质

JChem

• Acid pKa: 15.177556
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5860534
• LogD (pH = 7.4): 3.5860543
• Log P: 3.5860543
• 摩尔折射率: 143.4905 cm^3
• 极化性: 52.690292 Å^3
• 极化表面积: 79.31 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -6.68
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 2