N-[(3S,4R)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 540936
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(c2nc(ncc2CC)C)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: CCc1cnc(nc1N1C[C@H]([C@@H](C1)c1ccc(cc1)OC)NC(=O)C)C
• InChI: InChI=1S/C20H26N4O2/c1-5-15-10-21-13(2)22-20(15)24-11-18(19(12-24)23-14(3)25)16-6-8-17(26-4)9-7-16/h6-10,18-19H,5,11-12H2,1-4H3,(H,23,25)/t18-,19+/m0/s1
• InChIKey: KTKDUJYDUHMVEJ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(5-ethyl-2-methylpyrimidin-4-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(5-ethyl-2-methyl-4-pyrimidinyl)-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.303732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.135055
• LogD (pH = 7.4): 2.7655547
• Log P: 2.7847319
• 摩尔折射率: 102.6658 cm^3
• 极化性: 38.685024 Å^3
• 极化表面积: 67.35 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: 3.03
• LOG S: -4.37
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5