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

• ChemBase编号: 588096
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: [C@@]12(CN(c3ncccn3)C[C@H]1CNC2)C(=O)NCc1n[nH]c(c1)C1CC1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)c1ncccn1)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C18H23N7O/c26-16(22-8-14-6-15(24-23-14)12-2-3-12)18-10-19-7-13(18)9-25(11-18)17-20-4-1-5-21-17/h1,4-6,12-13,19H,2-3,7-11H2,(H,22,26)(H,23,24)/t13-,18-/m1/s1
• InChIKey: IHRSMVHRZUALJP-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.414739
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.3740668
• LogD (pH = 7.4): -2.9362426
• Log P: -0.13942239
• 摩尔折射率: 98.3116 cm^3
• 极化性: 36.83097 Å^3
• 极化表面积: 98.83 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: 5
• 质子供体: 3
• Log P: 0.93
• LOG S: -2.57
• 极化表面积: 98.83 Å^2
• 可自由旋转的化学键: 5