15-methyl-12-(2-methylpiperidine-1-carbonyl)-9-(pyridin-3-yl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaen-13-one

• ChemBase编号: 333386
• 分子式: C26H27N3O2S
• 平均质量: 445.57648
• 单一同位素质量: 445.18239812
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2cnccc2)cccc1)C(=O)N1C(C)CCCC1
• Canonical SMILES: CC1CCCCN1C(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1cccnc1)C
• InChI: InChI=1S/C26H27N3O2S/c1-17-8-5-6-13-28(17)26(31)25-21-15-24(19-9-7-12-27-16-19)32-23-11-4-3-10-20(23)29(21)18(2)14-22(25)30/h3-4,7,9-12,14,16-17,24H,5-6,8,13,15H2,1-2H3
• InChIKey: RIDGIWDPWGDBQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7425153
• LogD (pH = 7.4): 3.8151503
• Log P: 3.8161814
• 摩尔折射率: 132.4295 cm^3
• 极化性: 49.437428 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -5.06
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2