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

• ChemBase编号: 679908
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: [C@]12(C(=O)N(Cc3n[nH]c(c3)C3CC3)C)CN(C(=O)C3CC3)C[C@H]1CNC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CNC2)C(=O)N(Cc1n[nH]c(c1)C1CC1)C)C1CC1
• InChI: InChI=1S/C19H27N5O2/c1-23(9-15-6-16(22-21-15)12-2-3-12)18(26)19-10-20-7-14(19)8-24(11-19)17(25)13-4-5-13/h6,12-14,20H,2-5,7-11H2,1H3,(H,21,22)/t14-,19-/m1/s1
• InChIKey: DJYWAGJMWGRHJX-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.068143
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7889562
• LogD (pH = 7.4): -3.3834403
• Log P: -0.55545163
• 摩尔折射率: 97.7699 cm^3
• 极化性: 37.57545 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: 1.53
• LOG S: -3.12
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5