(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(quinoline-3-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 841392
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(C(=O)c2cc3c(nc2)cccc3)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)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C23H25N3O2/c1-25(2)22-15-26(14-20(22)16-8-10-19(28-3)11-9-16)23(27)18-12-17-6-4-5-7-21(17)24-13-18/h4-13,20,22H,14-15H2,1-3H3/t20-,22+/m0/s1
• InChIKey: IJQJOOMCGOGGQT-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(quinoline-3-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(quinoline-3-carbonyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(quinolin-3-ylcarbonyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.027592875
• LogD (pH = 7.4): 1.7245485
• Log P: 2.8511956
• 摩尔折射率: 110.4114 cm^3
• 极化性: 43.76708 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.3
• LOG S: -3.9
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4