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

• ChemBase编号: 596186
• 分子式: C18H25ClN4O3
• 平均质量: 380.8691
• 单一同位素质量: 380.16151836
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)Cc1c(n(nc1CC)C)Cl)C(=O)O
• Canonical SMILES: CCc1nn(c(c1CN1C[C@@H]2[C@](C1)(CN(C2=O)CC1CC1)C(=O)O)Cl)C
• InChI: InChI=1S/C18H25ClN4O3/c1-3-14-12(15(19)21(2)20-14)7-22-8-13-16(24)23(6-11-4-5-11)10-18(13,9-22)17(25)26/h11,13H,3-10H2,1-2H3,(H,25,26)/t13-,18-/m0/s1
• InChIKey: YXEVCYZKEMPQTG-UGSOOPFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2328148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8559556
• LogD (pH = 7.4): -1.8867197
• Log P: -1.8555661
• 摩尔折射率: 108.8132 cm^3
• 极化性: 37.661827 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: 1.96
• LOG S: -3.65
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6