2-(3,4-dimethoxyphenyl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 381295
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(C(=O)Cc2cc(c(cc2)OC)OC)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1OC)CC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C23H30N2O3/c1-16-6-9-18(10-7-16)19-14-25(15-20(19)24(2)3)23(26)13-17-8-11-21(27-4)22(12-17)28-5/h6-12,19-20H,13-15H2,1-5H3/t19-,20+/m0/s1
• InChIKey: WJJXXYNZRGOORO-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-[(3,4-dimethoxyphenyl)acetyl]-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): 0.11914654
• LogD (pH = 7.4): 1.8624192
• Log P: 3.0294564
• 摩尔折射率: 112.0459 cm^3
• 极化性: 43.4619 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.58
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6