15-methyl-12-(piperidine-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: 662906
• 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)c2cnccc2)cccc1)C(=O)N1CCCCC1
• Canonical SMILES: Cc1cc(=O)c(c2n1c1ccccc1SC(C2)c1cccnc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C25H25N3O2S/c1-17-14-21(29)24(25(30)27-12-5-2-6-13-27)20-15-23(18-8-7-11-26-16-18)31-22-10-4-3-9-19(22)28(17)20/h3-4,7-11,14,16,23H,2,5-6,12-13,15H2,1H3
• InChIKey: LCUOHICZZSSPFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 15-methyl-12-(piperidine-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-(piperidine-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-(1-piperidinylcarbonyl)-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): 3.3259408
• LogD (pH = 7.4): 3.3985753
• Log P: 3.3996065
• 摩尔折射率: 128.0107 cm^3
• 极化性: 47.594696 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: -4.75
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2