(3R,4S)-1-[4-(2-methylphenyl)benzoyl]-4-propylpyrrolidin-3-amine

• ChemBase编号: 786296
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: N1(C(=O)c2ccc(c3c(C)cccc3)cc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C21H26N2O/c1-3-6-18-13-23(14-20(18)22)21(24)17-11-9-16(10-12-17)19-8-5-4-7-15(19)2/h4-5,7-12,18,20H,3,6,13-14,22H2,1-2H3/t18-,20-/m0/s1
• InChIKey: CGVPZZMZIWGLPJ-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[4-(2-methylphenyl)benzoyl]-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[4-(2-methylphenyl)benzoyl]-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(2'-methylbiphenyl-4-yl)carbonyl]-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9716324
• LogD (pH = 7.4): 1.9696491
• Log P: 3.9515638
• 摩尔折射率: 99.242 cm^3
• 极化性: 39.64224 Å^3
• 极化表面积: 46.33 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: 2
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.39
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4