(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-amine

• ChemBase编号: 661203
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)OC)onc1c1ccccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-24(2)19-14-25(13-18(19)15-9-11-17(26-3)12-10-15)21-22-20(23-27-21)16-7-5-4-6-8-16/h4-12,18-19H,13-14H2,1-3H3/t18-,19+/m0/s1
• InChIKey: ZVLNHXSJGCHGGR-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3707927
• LogD (pH = 7.4): 3.1159134
• Log P: 4.442892
• 摩尔折射率: 117.5474 cm^3
• 极化性: 40.727364 Å^3
• 极化表面积: 54.63 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: 5
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.26
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5