(3S,4R)-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 759975
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)CCC)Cc1cnc(nc1)c1ccc(cc1)OC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1cnc(nc1)c1ccc(cc1)OC
• InChI: InChI=1S/C21H30N4O/c1-5-6-18-14-25(15-20(18)24(2)3)13-16-11-22-21(23-12-16)17-7-9-19(26-4)10-8-17/h7-12,18,20H,5-6,13-15H2,1-4H3/t18-,20-/m1/s1
• InChIKey: SPUWRIAYLJYRQO-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3656153
• LogD (pH = 7.4): 1.0426711
• Log P: 3.4170678
• 摩尔折射率: 117.3434 cm^3
• 极化性: 42.100163 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.57
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7