(3aS,6aS)-5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-N,N-dimethyl-octahydropyrrolo[3,4-b]pyrrole-1-carboxamide

• ChemBase编号: 355408
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)N(C)C)[C@@H]2CN(C(=O)c3c(nc4c(c3)CCC4)OC)C[C@@H]2CC1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1C[C@H]2[C@@H](C1)N(CC2)C(=O)N(C)C
• InChI: InChI=1S/C19H26N4O3/c1-21(2)19(25)23-8-7-13-10-22(11-16(13)23)18(24)14-9-12-5-4-6-15(12)20-17(14)26-3/h9,13,16H,4-8,10-11H2,1-3H3/t13-,16+/m0/s1
• InChIKey: ROQXSYHRJKXKDR-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-N,N-dimethyl-octahydropyrrolo[3,4-b]pyrrole-1-carboxamide
• IUPAC传统名: (3aS,6aS)-5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-N,N-dimethyl-hexahydropyrrolo[3,4-b]pyrrole-1-carboxamide
• 别名: (3aS,6aS)-5-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-N,N-dimethylhexahydropyrrolo[3,4-b]pyrrole-1(2H)-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6847598
• LogD (pH = 7.4): 0.68528485
• Log P: 0.6852916
• 摩尔折射率: 98.0188 cm^3
• 极化性: 36.936844 Å^3
• 极化表面积: 65.98 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: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.85
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 2