1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one

• ChemBase编号: 858624
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C[C@@H]([C@H](C1)N)c1cc(OC)ccc1)C(=O)CCc1c(nc(nc1C)O)C
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C20H26N4O3/c1-12-16(13(2)23-20(26)22-12)7-8-19(25)24-10-17(18(21)11-24)14-5-4-6-15(9-14)27-3/h4-6,9,17-18H,7-8,10-11,21H2,1-3H3,(H,22,23,26)/t17-,18+/m1/s1
• InChIKey: WNATZLIHZZFTMO-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• 别名: 5-{3-[(3R*,4S*)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-ol

理论计算性质

JChem

• LogD (pH = 7.4): -0.54331636
• Log P: 1.0170972
• 摩尔折射率: 102.8474 cm^3
• 极化性: 39.69287 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.365741
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8789841

Provided by Chembridge

• Log P: -0.17
• LOG S: -3.07
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2