2-[carbamoyl(methyl)amino]-N-[(3R,4S)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 851571
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: c1(c(onc1C)C)CN1C[C@H](NC(=O)CN(C(=O)N)C)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CN(C(=O)N)C)Cc1c(C)noc1C
• InChI: InChI=1S/C17H29N5O3/c1-5-6-13-7-22(8-14-11(2)20-25-12(14)3)9-15(13)19-16(23)10-21(4)17(18)24/h13,15H,5-10H2,1-4H3,(H2,18,24)(H,19,23)/t13-,15-/m0/s1
• InChIKey: LUSVYDMJQFZMMW-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[carbamoyl(methyl)amino]-N-[(3R,4S)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-[carbamoyl(methyl)amino]-N-[(3R,4S)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-{(3R*,4S*)-1-[(3,5-dimethyl-4-isoxazolyl)methyl]-4-propyl-3-pyrrolidinyl}-N~2~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 14.922026
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8263092
• LogD (pH = 7.4): -1.054304
• Log P: -0.2665077
• 摩尔折射率: 95.7394 cm^3
• 极化性: 36.33766 Å^3
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.75
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 7