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

• ChemBase编号: 790045
• 分子式: C27H31N3O2S2
• 平均质量: 493.68394
• 单一同位素质量: 493.18576925
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2cscc2)cccc1)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1ccsc1)C)CC
• InChI: InChI=1S/C27H31N3O2S2/c1-4-28(5-2)20-10-12-29(16-20)27(32)26-22-15-25(19-11-13-33-17-19)34-24-9-7-6-8-21(24)30(22)18(3)14-23(26)31/h6-9,11,13-14,17,20,25H,4-5,10,12,15-16H2,1-3H3
• InChIKey: NIHSEULIUQLAAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-[3-(diethylamino)pyrrolidine-1-carbonyl]-15-methyl-9-(thiophen-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: 12-[3-(diethylamino)pyrrolidine-1-carbonyl]-15-methyl-9-(thiophen-3-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• 别名: 8-{[3-(diethylamino)-1-pyrrolidinyl]carbonyl}-11-methyl-6-(3-thienyl)-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): 1.2284546
• LogD (pH = 7.4): 2.9441657
• Log P: 4.227817
• 摩尔折射率: 145.2143 cm^3
• 极化性: 54.193546 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.8
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2