5-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methylphenol

• ChemBase编号: 538756
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C21H26N2O3/c1-14-5-6-16(11-20(14)24)21(25)23-12-18(19(13-23)22(2)3)15-7-9-17(26-4)10-8-15/h5-11,18-19,24H,12-13H2,1-4H3/t18-,19+/m0/s1
• InChIKey: ZJDYLTXZHQQOIV-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methylphenol
• IUPAC传统名: 5-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methylphenol
• 别名: 5-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.27606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.028376395
• LogD (pH = 7.4): 1.7732131
• Log P: 2.5769053
• 摩尔折射率: 103.5122 cm^3
• 极化性: 39.485256 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.79
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4