(3R,4S)-4-(4-methoxyphenyl)-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-amine

• ChemBase编号: 623138
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(c2nc(ncc2CCC)C)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: CCCc1cnc(nc1N1C[C@@H]([C@H](C1)c1ccc(cc1)OC)N)C
• InChI: InChI=1S/C19H26N4O/c1-4-5-15-10-21-13(2)22-19(15)23-11-17(18(20)12-23)14-6-8-16(24-3)9-7-14/h6-10,17-18H,4-5,11-12,20H2,1-3H3/t17-,18+/m1/s1
• InChIKey: CSCRRKUSKMIUMR-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-methoxyphenyl)-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(4-methoxyphenyl)-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(4-methoxyphenyl)-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46564308
• LogD (pH = 7.4): 1.133625
• Log P: 3.3276243
• 摩尔折射率: 97.823 cm^3
• 极化性: 37.08441 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.79
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 5