N-[(3S,4R)-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 446274
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)c2c(nc(nc2)N2CCCCC2)C)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1cnc(nc1C)N1CCCCC1
• InChI: InChI=1S/C20H31N5O2/c1-4-8-16-12-25(13-18(16)23-15(3)26)19(27)17-11-21-20(22-14(17)2)24-9-6-5-7-10-24/h11,16,18H,4-10,12-13H2,1-3H3,(H,23,26)/t16-,18-/m1/s1
• InChIKey: GNKJFFFSBGZJGQ-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-1-{[4-methyl-2-(1-piperidinyl)-5-pyrimidinyl]carbonyl}-4-propyl-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.01277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4539925
• LogD (pH = 7.4): 1.4548092
• Log P: 1.4548196
• 摩尔折射率: 106.2808 cm^3
• 极化性: 39.832127 Å^3
• 极化表面积: 78.43 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: 1.68
• LOG S: -3.36
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5