(3S,4R)-N,N-dimethyl-1-(2-methylbenzoyl)-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 577362
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: N1(C(=O)c2c(C)cccc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CN([C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1ccccc1C)C
• InChI: InChI=1S/C21H26N2O/c1-15-9-11-17(12-10-15)19-13-23(14-20(19)22(3)4)21(24)18-8-6-5-7-16(18)2/h5-12,19-20H,13-14H2,1-4H3/t19-,20+/m0/s1
• InChIKey: ZPOTZWXPTFBRMP-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-(2-methylbenzoyl)-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-1-(2-methylbenzoyl)-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-1-(2-methylbenzoyl)-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9681114
• LogD (pH = 7.4): 2.7114754
• Log P: 3.8780549
• 摩尔折射率: 100.1093 cm^3
• 极化性: 38.16074 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.9
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3