(3aR,6aR)-2-cyclopentyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 483567
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1
• InChI: InChI=1S/C18H29N5O2/c1-25-10-15-6-14(21-22-15)8-20-17(24)18-11-19-7-13(18)9-23(12-18)16-4-2-3-5-16/h6,13,16,19H,2-5,7-12H2,1H3,(H,20,24)(H,21,22)/t13-,18-/m1/s1
• InChIKey: NLBDEKBZGUVDRO-FZKQIMNGSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.14
• LOG S: -2.7
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3

JChem

• 摩尔折射率: 96.7175 cm^3
• 极化性: 37.531147 Å^3
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.012596
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.706313
• LogD (pH = 7.4): -5.057196
• Log P: -0.824058