(3R,4R)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol

• ChemBase编号: 743360
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@H]([C@](C1)(O)C(C)C)C
• InChI: InChI=1S/C17H28N2O2/c1-7-19-13(5)8-15(14(19)6)16(20)18-9-12(4)17(21,10-18)11(2)3/h8,11-12,21H,7,9-10H2,1-6H3/t12-,17-/m1/s1
• InChIKey: LBOKKSLZIHUDJR-SJKOYZFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-methyl-3-(propan-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-3-isopropyl-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-3-isopropyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.951294
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2362242
• LogD (pH = 7.4): 2.2362242
• Log P: 2.2362244
• 摩尔折射率: 86.5424 cm^3
• 极化性: 32.62419 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.75
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 3