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

• ChemBase编号: 602816
• 分子式: C25H25N3O2S
• 平均质量: 431.5499
• 单一同位素质量: 431.16674806
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2ncccc2)cccc1)C(=O)N1CCCCC1
• Canonical SMILES: Cc1cc(=O)c(c2n1c1ccccc1SC(C2)c1ccccn1)C(=O)N1CCCCC1
• InChI: InChI=1S/C25H25N3O2S/c1-17-15-21(29)24(25(30)27-13-7-2-8-14-27)20-16-23(18-9-5-6-12-26-18)31-22-11-4-3-10-19(22)28(17)20/h3-6,9-12,15,23H,2,7-8,13-14,16H2,1H3
• InChIKey: FWDGFEFYAUOKBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 15-methyl-12-(piperidine-1-carbonyl)-9-(pyridin-2-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-(piperidine-1-carbonyl)-9-(pyridin-2-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-(1-piperidinylcarbonyl)-6-(2-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): 3.5105693
• LogD (pH = 7.4): 3.5292459
• Log P: 3.5294895
• 摩尔折射率: 127.6128 cm^3
• 极化性: 47.59574 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: 1.49
• LOG S: -5.11
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2