(3aS,7aR)-5-methyl-2-(4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 392786
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)N1C[C@@]2([C@H](C1)CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1c(=O)[nH]c(c(c1C)C)C)C(=O)O
• InChI: InChI=1S/C18H25N3O4/c1-10-11(2)14(15(22)19-12(10)3)16(23)21-7-13-5-6-20(4)8-18(13,9-21)17(24)25/h13H,5-9H2,1-4H3,(H,19,22)(H,24,25)/t13-,18-/m0/s1
• InChIKey: GKJINIXWLTYAQA-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-(4,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-5-methyl-2-(4,5,6-trimethyl-2-oxo-1H-pyridine-3-carbonyl)-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-5-methyl-2-[(4,5,6-trimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3148224
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1390316
• LogD (pH = 7.4): -3.1415873
• Log P: -3.1375644
• 摩尔折射率: 94.4877 cm^3
• 极化性: 35.716278 Å^3
• 极化表面积: 89.95 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: 5
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.14
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 2