(3aR,6aS)-2-(cyclopropylmethyl)-5-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 538750
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: [C@]12([C@H](C(=O)N(C2)CC2CC2)CN(C(=O)c2cn(c(=O)cc2)C)C1)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)C(=O)c1ccc(=O)n(c1)C)C(=O)O
• InChI: InChI=1S/C18H21N3O5/c1-19-7-12(4-5-14(19)22)15(23)21-8-13-16(24)20(6-11-2-3-11)9-18(13,10-21)17(25)26/h4-5,7,11,13H,2-3,6,8-10H2,1H3,(H,25,26)/t13-,18+/m0/s1
• InChIKey: ICMXLZNOQKIIJQ-SCLBCKFNSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-2-(cyclopropylmethyl)-5-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-2-(cyclopropylmethyl)-5-(1-methyl-6-oxopyridine-3-carbonyl)-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-2-(cyclopropylmethyl)-5-[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.095263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7243881
• LogD (pH = 7.4): -4.4080224
• Log P: -1.3060902
• 摩尔折射率: 91.8416 cm^3
• 极化性: 34.757042 Å^3
• 极化表面积: 98.23 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: -0.86
• LOG S: -2.4
• 极化表面积: 99.92 Å^2
• 可自由旋转的化学键: 4