(3R,4R)-3-cyclobutyl-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-4-methylpyrrolidin-3-ol

• ChemBase编号: 533748
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C18H28N2O2/c1-5-20-13(3)9-16(14(20)4)17(21)19-10-12(2)18(22,11-19)15-7-6-8-15/h9,12,15,22H,5-8,10-11H2,1-4H3/t12-,18+/m1/s1
• InChIKey: HKURJGBHHGVOOU-XIKOKIGWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933838
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2170668
• LogD (pH = 7.4): 2.217067
• Log P: 2.217067
• 摩尔折射率: 89.3412 cm^3
• 极化性: 33.738117 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: 1.71
• LOG S: -2.88
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 3