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

• ChemBase编号: 654293
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1ncc(c(c1)O)OC)C(=O)O
• Canonical SMILES: COc1cnc(cc1O)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C20H29N3O4/c1-27-18-8-21-15(7-17(18)24)11-22-9-14-10-23(16-5-3-2-4-6-16)13-20(14,12-22)19(25)26/h7-8,14,16H,2-6,9-13H2,1H3,(H,21,24)(H,25,26)/t14-,20-/m0/s1
• InChIKey: JMBFYPOZNKVBHU-XOBRGWDASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclohexyl-5-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclohexyl-5-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-cyclohexyl-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: 2.2372718
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8025264
• LogD (pH = 7.4): -1.3713999
• Log P: -1.3656074
• 摩尔折射率: 101.0495 cm^3
• 极化性: 39.73299 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: 0.36
• LOG S: -4.32
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 5