N,15-dimethyl-N-(2-methylpropyl)-13-oxo-9-(pyridin-3-yl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide

• ChemBase编号: 667799
• 分子式: C25H27N3O2S
• 平均质量: 433.56578
• 单一同位素质量: 433.18239812
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2cnccc2)cccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1cccnc1)C)C)C
• InChI: InChI=1S/C25H27N3O2S/c1-16(2)15-27(4)25(30)24-20-13-23(18-8-7-11-26-14-18)31-22-10-6-5-9-19(22)28(20)17(3)12-21(24)29/h5-12,14,16,23H,13,15H2,1-4H3
• InChIKey: ARDXSNOSMWWVOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,15-dimethyl-N-(2-methylpropyl)-13-oxo-9-(pyridin-3-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• IUPAC传统名: N,15-dimethyl-N-(2-methylpropyl)-13-oxo-9-(pyridin-3-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• 别名: N-isobutyl-N,11-dimethyl-9-oxo-6-(3-pyridinyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.719878
• LogD (pH = 7.4): 3.7925122
• Log P: 3.7935436
• 摩尔折射率: 129.6129 cm^3
• 极化性: 48.325417 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -4.68
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3