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

• ChemBase编号: 701698
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: [C@]12(CN(C(=O)c3cc4c(NC(=O)CO4)cc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1ccc2c(c1)OCC(=O)N2)C(=O)O
• InChI: InChI=1S/C18H21N3O5/c1-20-5-4-12-7-21(10-18(12,9-20)17(24)25)16(23)11-2-3-13-14(6-11)26-8-15(22)19-13/h2-3,6,12H,4-5,7-10H2,1H3,(H,19,22)(H,24,25)/t12-,18-/m0/s1
• InChIKey: BDMTZAJTTJHROU-SGTLLEGYSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-5-methyl-2-(3-oxo-2,4-dihydro-1,4-benzoxazine-7-carbonyl)-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-5-methyl-2-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)carbonyl]octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8086708
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0188067
• LogD (pH = 7.4): -3.023632
• Log P: -3.0184598
• 摩尔折射率: 94.0663 cm^3
• 极化性: 35.247204 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.1
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2