(3aR,6aR)-2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 729564
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(nc4c(c3)CCC4)OC)C1)CN(C2)C)C(=O)O
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C18H23N3O4/c1-20-7-12-8-21(10-18(12,9-20)17(23)24)16(22)13-6-11-4-3-5-14(11)19-15(13)25-2/h6,12H,3-5,7-10H2,1-2H3,(H,23,24)/t12-,18-/m1/s1
• InChIKey: LGSXXRTWEMWGSI-KZULUSFZSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.1780124
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1034071
• LogD (pH = 7.4): -2.1061392
• Log P: -2.1024492
• 摩尔折射率: 91.6766 cm^3
• 极化性: 34.809803 Å^3
• 极化表面积: 82.97 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: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.76
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 3