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

• ChemBase编号: 563483
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: [C@]12(C(=O)N(CCc3c([nH]nc3C)C)C)CN(C(=O)C3CC3)C[C@H]1CNC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CNC2)C(=O)N(CCc1c(C)n[nH]c1C)C)C1CC1
• InChI: InChI=1S/C19H29N5O2/c1-12-16(13(2)22-21-12)6-7-23(3)18(26)19-10-20-8-15(19)9-24(11-19)17(25)14-4-5-14/h14-15,20H,4-11H2,1-3H3,(H,21,22)/t15-,19-/m1/s1
• InChIKey: TWJYMGMQNREFFY-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186704
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8774378
• LogD (pH = 7.4): -3.4686975
• Log P: -0.6406615
• 摩尔折射率: 100.4452 cm^3
• 极化性: 38.21967 Å^3
• 极化表面积: 81.33 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: 1.51
• LOG S: -3.11
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5