(3aS,7aR)-5-methyl-2-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 736822
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: [C@@]12([C@H](CN(C1)Cc1cc(OCc3ncccc3)ccc1)CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)Cc1cccc(c1)OCc1ccccn1)C(=O)O
• InChI: InChI=1S/C22H27N3O3/c1-24-10-8-18-13-25(16-22(18,15-24)21(26)27)12-17-5-4-7-20(11-17)28-14-19-6-2-3-9-23-19/h2-7,9,11,18H,8,10,12-16H2,1H3,(H,26,27)/t18-,22-/m0/s1
• InChIKey: HGZXREUFLGHSLD-AVRDEDQJSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-5-methyl-2-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-5-methyl-2-[3-(pyridin-2-ylmethoxy)benzyl]octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• LogD (pH = 7.4): -1.3388451
• Log P: -0.7768124
• 摩尔折射率: 107.3668 cm^3
• 极化性: 42.054893 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 2.553878
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0951703

Provided by Chembridge

• Log P: 2.24
• LOG S: -4.66
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1