(3R,4R)-N-butyl-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 453126
• 分子式: C13H26N2O2
• 平均质量: 242.35774
• 单一同位素质量: 242.19942808
• SMILES: N1(C(=O)NCCCC)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CCCCNC(=O)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C13H26N2O2/c1-5-6-7-14-12(16)15-8-11(4)13(17,9-15)10(2)3/h10-11,17H,5-9H2,1-4H3,(H,14,16)/t11-,13-/m1/s1
• InChIKey: JNTSPWAINFALBM-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-butyl-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-N-butyl-3-hydroxy-3-isopropyl-4-methylpyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-N-butyl-3-hydroxy-3-isopropyl-4-methyl-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.943042
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5365883
• LogD (pH = 7.4): 1.5365885
• Log P: 1.5365887
• 摩尔折射率: 68.6154 cm^3
• 极化性: 26.912258 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.17
• LOG S: -2.82
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4