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

• ChemBase编号: 580456
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: [C@]12(CN(C(=O)c3cc(no3)C3CC3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1onc(c1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H21N3O4/c1-18-5-4-11-7-19(9-16(11,8-18)15(21)22)14(20)13-6-12(17-23-13)10-2-3-10/h6,10-11H,2-5,7-9H2,1H3,(H,21,22)/t11-,16-/m0/s1
• InChIKey: ARHDKGWDTYOFDF-ZBEGNZNMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1902783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.604678
• LogD (pH = 7.4): -2.6103828
• Log P: -2.6036808
• 摩尔折射率: 82.6094 cm^3
• 极化性: 31.14051 Å^3
• 极化表面积: 86.88 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: 6
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.27
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3