(3aR,6aR)-2-cyclopropanecarbonyl-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 611434
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: [C@@]12(CN(C(=O)C3CC3)C[C@H]1CNC2)C(=O)NCc1c(n(nc1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)[C@]12CNC[C@@H]2CN(C1)C(=O)C1CC1)C
• InChI: InChI=1S/C19H29N5O2/c1-4-24-13(3)16(12(2)22-24)8-21-18(26)19-10-20-7-15(19)9-23(11-19)17(25)14-5-6-14/h14-15,20H,4-11H2,1-3H3,(H,21,26)/t15-,19-/m1/s1
• InChIKey: KBNQZBCLRYHIHB-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopropanecarbonyl-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-cyclopropanecarbonyl-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-(cyclopropylcarbonyl)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.349129
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9078503
• LogD (pH = 7.4): -3.5007453
• Log P: -0.67251474
• 摩尔折射率: 110.7581 cm^3
• 极化性: 38.13902 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.87
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5