(2S,4S)-4-amino-1-{6-oxo-8-thia-5-azatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 771685
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: N1(C(=O)c2cc3c4c(sc3cc2)C(=O)NCC4)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1ccc2c(c1)c1CCNC(=O)c1s2
• InChI: InChI=1S/C20H24N4O3S/c1-10(2)23-18(25)15-8-12(21)9-24(15)20(27)11-3-4-16-14(7-11)13-5-6-22-19(26)17(13)28-16/h3-4,7,10,12,15H,5-6,8-9,21H2,1-2H3,(H,22,26)(H,23,25)/t12-,15-/m0/s1
• InChIKey: JENZPPLHRHJZTC-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{6-oxo-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraene-12-carbonyl}-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-{6-oxo-8-thia-5-azatricyclo[7.4.0.0^2,^7]trideca-1(13),2(7),9,11-tetraene-12-carbonyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-isopropyl-1-[(1-oxo-1,2,3,4-tetrahydro[1]benzothieno[2,3-c]pyridin-6-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.019406
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5144594
• LogD (pH = 7.4): -1.3123959
• Log P: 0.42518142
• 摩尔折射率: 107.5713 cm^3
• 极化性: 41.889828 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.21
• LOG S: -3.25
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 3