1-(1-{4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl}-2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one

• ChemBase编号: 343956
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c1(c(n(c(c1)C)c1ccc(C(=O)N2C[C@]([C@@H](C2)C)(C2CC2)O)cc1)C)C(=O)C
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)c1ccc(cc1)n1c(C)cc(c1C)C(=O)C
• InChI: InChI=1S/C23H28N2O3/c1-14-12-24(13-23(14,28)19-7-8-19)22(27)18-5-9-20(10-6-18)25-15(2)11-21(16(25)3)17(4)26/h5-6,9-11,14,19,28H,7-8,12-13H2,1-4H3/t14-,23+/m1/s1
• InChIKey: XROJFDSTEBKFHW-FATZIPQQSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl}-2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one
• IUPAC传统名: 1-(1-{4-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]phenyl}-2,5-dimethylpyrrol-3-yl)ethanone
• 别名: 1-[1-(4-{[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]carbonyl}phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 13.930445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6312962
• LogD (pH = 7.4): 2.6312964
• Log P: 2.6312964
• 摩尔折射率: 120.4913 cm^3
• 极化性: 42.299343 Å^3
• 极化表面积: 62.54 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: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.62
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4