(3aS,7aR)-2-[2-(2,3-dihydro-1H-inden-5-yloxy)-2-methylpropanoyl]-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 759292
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: [C@]12(CN(C(=O)C(Oc3cc4c(cc3)CCC4)(C)C)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)C(Oc1ccc2c(c1)CCC2)(C)C)C(=O)O
• InChI: InChI=1S/C22H30N2O4/c1-21(2,28-18-8-7-15-5-4-6-16(15)11-18)19(25)24-12-17-9-10-23(3)13-22(17,14-24)20(26)27/h7-8,11,17H,4-6,9-10,12-14H2,1-3H3,(H,26,27)/t17-,22-/m0/s1
• InChIKey: NPYIQXQFJIIQNA-JTSKRJEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2928503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12902547
• LogD (pH = 7.4): -0.13200136
• Log P: -0.12764543
• 摩尔折射率: 106.6792 cm^3
• 极化性: 41.386517 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.65
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4