N-[(3S,4R)-1-(4-hydroxy-3-methylbenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 541706
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C23H26N2O3/c1-14-3-5-16(6-4-14)19-12-25(13-20(19)24-22(27)17-7-8-17)23(28)18-9-10-21(26)15(2)11-18/h3-6,9-11,17,19-20,26H,7-8,12-13H2,1-2H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: YRWKQGLJJLBDGT-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(4-hydroxy-3-methylbenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-(4-hydroxy-3-methylbenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-(4-hydroxy-3-methylbenzoyl)-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 8.827333
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3573008
• LogD (pH = 7.4): 3.3416636
• Log P: 3.3575041
• 摩尔折射率: 108.8639 cm^3
• 极化性: 41.36912 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.44
• LOG S: -3.46
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4