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

• ChemBase编号: 329042
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnc(nc1)c1occc1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C22H26N4O2/c1-25(2)20-15-26(14-19(20)17-6-8-18(27-3)9-7-17)13-16-11-23-22(24-12-16)21-5-4-10-28-21/h4-12,19-20H,13-15H2,1-3H3/t19-,20+/m0/s1
• InChIKey: NNJOMJOVHCYXLO-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7851555
• LogD (pH = 7.4): 0.83437157
• Log P: 2.7893329
• 摩尔折射率: 120.6273 cm^3
• 极化性: 42.946274 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.46
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6