(3aR,6aR)-2-cyclopentyl-5-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 790730
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: [C@]12([C@@H](CN(C1)C1CCCC1)CN(C2)Cc1ncc(c(c1)O)OC)C(=O)O
• Canonical SMILES: COc1cnc(cc1O)CN1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H27N3O4/c1-26-17-7-20-14(6-16(17)23)10-21-8-13-9-22(15-4-2-3-5-15)12-19(13,11-21)18(24)25/h6-7,13,15H,2-5,8-12H2,1H3,(H,20,23)(H,24,25)/t13-,19-/m1/s1
• InChIKey: FGVCRXAQGPKJJQ-BFUOFWGJSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentyl-5-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclopentyl-5-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-cyclopentyl-5-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.17309
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.240273
• LogD (pH = 7.4): -1.815659
• Log P: -1.8100642
• 摩尔折射率: 96.4485 cm^3
• 极化性: 37.897346 Å^3
• 极化表面积: 86.13 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: 7
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.73
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 5