methyl 2-{[(3aR,6aR)-2-cyclopentyl-octahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-2-methylpropanoate

• ChemBase编号: 352549
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: [C@]12(C(=O)NC(C(=O)OC)(C)C)CN(C[C@H]1CNC2)C1CCCC1
• Canonical SMILES: COC(=O)C(NC(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1)(C)C
• InChI: InChI=1S/C17H29N3O3/c1-16(2,15(22)23-3)19-14(21)17-10-18-8-12(17)9-20(11-17)13-6-4-5-7-13/h12-13,18H,4-11H2,1-3H3,(H,19,21)/t12-,17-/m1/s1
• InChIKey: ZCFGEJAEEMZCGB-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(3aR,6aR)-2-cyclopentyl-octahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-2-methylpropanoate
• IUPAC传统名: methyl 2-{[(3aR,6aR)-2-cyclopentyl-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-2-methylpropanoate
• 别名: methyl 2-({[(3aR*,6aR*)-2-cyclopentylhexahydropyrrolo[3,4-c]pyrrol-3a(1H)-yl]carbonyl}amino)-2-methylpropanoate

理论计算性质

JChem

• Acid pKa: 12.608945
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.9768763
• LogD (pH = 7.4): -4.305168
• Log P: 0.21089482
• 摩尔折射率: 87.556 cm^3
• 极化性: 34.895134 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.89
• LOG S: -4.03
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5