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

• ChemBase编号: 673600
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: N1(C(=O)c2c(SC)cccc2)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)c1ccccc1SC
• InChI: InChI=1S/C19H22N2O2S/c1-23-14-9-7-13(8-10-14)16-11-21(12-17(16)20)19(22)15-5-3-4-6-18(15)24-2/h3-10,16-17H,11-12,20H2,1-2H3/t16-,17+/m1/s1
• InChIKey: GIAKKLYHTDKOKH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-methoxyphenyl)-1-[2-(methylsulfanyl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(4-methoxyphenyl)-1-[2-(methylsulfanyl)benzoyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(4-methoxyphenyl)-1-[2-(methylthio)benzoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40200448
• LogD (pH = 7.4): 0.9021362
• Log P: 2.5061297
• 摩尔折射率: 99.1797 cm^3
• 极化性: 38.324837 Å^3
• 极化表面积: 55.56 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: 2.06
• LOG S: -3.46
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 4