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

• ChemBase编号: 407354
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)c2cc(c3c(OC)cccc3)ccc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1cccc(c1)c1ccccc1OC
• InChI: InChI=1S/C21H26N2O2/c1-3-7-17-13-23(14-19(17)22)21(24)16-9-6-8-15(12-16)18-10-4-5-11-20(18)25-2/h4-6,8-12,17,19H,3,7,13-14,22H2,1-2H3/t17-,19-/m0/s1
• InChIKey: QRFDUMQJDLPNKS-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30053976
• LogD (pH = 7.4): 1.2985564
• Log P: 3.2804713
• 摩尔折射率: 100.664 cm^3
• 极化性: 40.35789 Å^3
• 极化表面积: 55.56 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: 1
• Log P: 2.63
• LOG S: -3.91
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5