(3aS,7aR)-5-methyl-2-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 447623
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: [C@]12(CN(C(=O)CN3Cc4c(CC3)cccc4)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)CN1CCc2c(C1)cccc2)C(=O)O
• InChI: InChI=1S/C20H27N3O3/c1-21-8-7-17-11-23(14-20(17,13-21)19(25)26)18(24)12-22-9-6-15-4-2-3-5-16(15)10-22/h2-5,17H,6-14H2,1H3,(H,25,26)/t17-,20-/m0/s1
• InChIKey: LYLONCINMNUVPN-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-2-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.342902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6603386
• LogD (pH = 7.4): -2.196345
• Log P: -2.0724554
• 摩尔折射率: 99.9799 cm^3
• 极化性: 38.620922 Å^3
• 极化表面积: 64.09 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.56
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3