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

• ChemBase编号: 663751
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)c2cc(c(cc2)OC)OC)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1OC)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C22H28N2O3/c1-15-6-8-16(9-7-15)18-13-24(14-19(18)23(2)3)22(25)17-10-11-20(26-4)21(12-17)27-5/h6-12,18-19H,13-14H2,1-5H3/t18-,19+/m0/s1
• InChIKey: GNTMOVRANHWNAK-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13934746
• LogD (pH = 7.4): 1.8827113
• Log P: 3.0492911
• 摩尔折射率: 107.9945 cm^3
• 极化性: 41.400597 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.7
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5