(3R,4S)-1-(2,6-dimethylpyrimidine-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-amine

• ChemBase编号: 686557
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C18H22N4O2/c1-11-8-17(21-12(2)20-11)18(23)22-9-15(16(19)10-22)13-4-6-14(24-3)7-5-13/h4-8,15-16H,9-10,19H2,1-3H3/t15-,16+/m1/s1
• InChIKey: ZIYMGKDKBKPWJP-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0402408
• LogD (pH = 7.4): -0.6141005
• Log P: 0.99524707
• 摩尔折射率: 91.929 cm^3
• 极化性: 35.184704 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.17
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 3