(3aS,6aS)-2-(cyclopropylmethyl)-5-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 850653
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)Cc1c(n(nc1)CC)C)C(=O)O
• Canonical SMILES: CCn1ncc(c1C)CN1C[C@@H]2[C@](C1)(CN(C2=O)CC1CC1)C(=O)O
• InChI: InChI=1S/C18H26N4O3/c1-3-22-12(2)14(6-19-22)8-20-9-15-16(23)21(7-13-4-5-13)11-18(15,10-20)17(24)25/h6,13,15H,3-5,7-11H2,1-2H3,(H,24,25)/t15-,18-/m0/s1
• InChIKey: UWJKOCUBQSKDOX-YJBOKZPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1417305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.454708
• LogD (pH = 7.4): -2.4603152
• Log P: -2.4538229
• 摩尔折射率: 104.6872 cm^3
• 极化性: 35.705433 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.64
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6