12-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-15-methyl-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: 406503
• 分子式: C26H25N3O2S
• 平均质量: 443.5606
• 单一同位素质量: 443.16674806
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2ncccc2)cccc1)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: Cc1cc(=O)c(c2n1c1ccccc1SC(C2)c1ccccn1)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C26H25N3O2S/c1-16-12-22(30)25(26(31)28-15-17-9-10-18(28)13-17)21-14-24(19-6-4-5-11-27-19)32-23-8-3-2-7-20(23)29(16)21/h2-8,11-12,17-18,24H,9-10,13-15H2,1H3
• InChIKey: VEUFABIDVCQFAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-15-methyl-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: 12-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-15-methyl-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: 8-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-11-methyl-6-(2-pyridinyl)-6,7-dihydro-9H-pyrido[2,1-d][1,5]benzothiazepin-9-one

理论计算性质

JChem

• 极化性: 48.708214 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4617758
• LogD (pH = 7.4): 3.4804528
• Log P: 3.4806967
• 摩尔折射率: 130.023 cm^3

Provided by Chembridge

• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 1.25
• LOG S: -5.52