(3R,4S)-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(4-methoxyphenyl)pyrrolidin-3-amine

• ChemBase编号: 825764
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: N1(c2nc(c3c(nc(cc3)C)C)ccn2)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C22H25N5O/c1-14-4-9-18(15(2)25-14)21-10-11-24-22(26-21)27-12-19(20(23)13-27)16-5-7-17(28-3)8-6-16/h4-11,19-20H,12-13,23H2,1-3H3/t19-,20+/m1/s1
• InChIKey: UTIWBQQVCVOSHI-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(4-methoxyphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(4-methoxyphenyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-(4-methoxyphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9612305
• LogD (pH = 7.4): 0.3560765
• Log P: 2.5213833
• 摩尔折射率: 110.3782 cm^3
• 极化性: 43.481113 Å^3
• 极化表面积: 77.16 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: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.95
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 4