N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 858603
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(c2nc(ncc2)C)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)c1ccnc(n1)C
• InChI: InChI=1S/C18H22N4O2/c1-12-19-9-8-18(20-12)22-10-16(17(11-22)21-13(2)23)14-4-6-15(24-3)7-5-14/h4-9,16-17H,10-11H2,1-3H3,(H,21,23)/t16-,17+/m0/s1
• InChIKey: YYOHEMHLUBUADM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(4-methoxyphenyl)-1-(2-methyl-4-pyrimidinyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.166908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0219272
• LogD (pH = 7.4): 1.8315283
• Log P: 1.8646858
• 摩尔折射率: 93.0236 cm^3
• 极化性: 35.082096 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.32
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4