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

• ChemBase编号: 451275
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: N1(C(=O)c2cscc2)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)c1cscc1
• InChI: InChI=1S/C18H22N2O2S/c1-19(2)17-11-20(18(21)14-8-9-23-12-14)10-16(17)13-4-6-15(22-3)7-5-13/h4-9,12,16-17H,10-11H2,1-3H3/t16-,17+/m0/s1
• InChIKey: TZUQRMNXKSPLLV-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.40345857
• LogD (pH = 7.4): 1.3473526
• Log P: 2.4739828
• 摩尔折射率: 93.5959 cm^3
• 极化性: 35.779953 Å^3
• 极化表面积: 32.78 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: 1.87
• LOG S: -3.21
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4