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

• ChemBase编号: 770002
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC)c1nccnc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)c1nccnc1
• InChI: InChI=1S/C17H22N4O/c1-20(2)16-12-21(17-10-18-8-9-19-17)11-15(16)13-4-6-14(22-3)7-5-13/h4-10,15-16H,11-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: MQVBTVRRWPAIPO-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5138264
• LogD (pH = 7.4): 0.101002075
• Log P: 1.6627051
• 摩尔折射率: 88.0466 cm^3
• 极化性: 33.554367 Å^3
• 极化表面积: 41.49 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: 1.54
• LOG S: -1.68
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4