(3S,4R)-3-(dimethylamino)-N-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 659357
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)Nc2c(OCC)cccc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CCOc1ccccc1NC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C22H29N3O2/c1-5-27-21-9-7-6-8-19(21)23-22(26)25-14-18(20(15-25)24(3)4)17-12-10-16(2)11-13-17/h6-13,18,20H,5,14-15H2,1-4H3,(H,23,26)/t18-,20+/m0/s1
• InChIKey: XTGJSDNEBKSSSD-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-(dimethylamino)-N-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-(dimethylamino)-N-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-(dimethylamino)-N-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.869883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.70851403
• LogD (pH = 7.4): 2.4521518
• Log P: 3.6172948
• 摩尔折射率: 110.7412 cm^3
• 极化性: 42.073452 Å^3
• 极化表面积: 44.81 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: 3.19
• LOG S: -4.6
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5