N-[(3S,4R)-1-[2-(4-hydroxyphenyl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 612712
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)Cc2ccc(cc2)O)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)Cc1ccc(cc1)O
• InChI: InChI=1S/C23H26N2O3/c1-15-2-6-17(7-3-15)20-13-25(14-21(20)24-23(28)18-8-9-18)22(27)12-16-4-10-19(26)11-5-16/h2-7,10-11,18,20-21,26H,8-9,12-14H2,1H3,(H,24,28)/t20-,21+/m0/s1
• InChIKey: UJXVIEDNCKJDOH-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(4-hydroxyphenyl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(4-hydroxyphenyl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-[(4-hydroxyphenyl)acetyl]-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.497338
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8242044
• LogD (pH = 7.4): 2.820811
• Log P: 2.824248
• 摩尔折射率: 107.8741 cm^3
• 极化性: 41.661434 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.61
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5