(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(quinolin-4-yl)pyrrolidin-3-amine

• ChemBase编号: 507849
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)c1c2c(ncc1)cccc2
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)c1ccnc2c1cccc2
• InChI: InChI=1S/C22H25N3O/c1-24(2)22-15-25(14-19(22)16-8-10-17(26-3)11-9-16)21-12-13-23-20-7-5-4-6-18(20)21/h4-13,19,22H,14-15H2,1-3H3/t19-,22+/m0/s1
• InChIKey: UJHUINGLSXYOFN-SIKLNZKXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.86711925
• LogD (pH = 7.4): 1.3702269
• Log P: 3.661247
• 摩尔折射率: 105.9682 cm^3
• 极化性: 42.030586 Å^3
• 极化表面积: 28.6 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: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.63
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4