2-[carbamoyl(methyl)amino]-N-[(3R,4S)-1-(4-methylpent-3-en-1-yl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 354337
• 分子式: C17H32N4O2
• 平均质量: 324.46158
• 单一同位素质量: 324.25252628
• SMILES: [C@H]1([C@H](CN(C1)CCC=C(C)C)C(C)C)NC(=O)CN(C(=O)N)C
• Canonical SMILES: O=C(CN(C(=O)N)C)N[C@H]1CN(C[C@@H]1C(C)C)CCC=C(C)C
• InChI: InChI=1S/C17H32N4O2/c1-12(2)7-6-8-21-9-14(13(3)4)15(10-21)19-16(22)11-20(5)17(18)23/h7,13-15H,6,8-11H2,1-5H3,(H2,18,23)(H,19,22)/t14-,15+/m1/s1
• InChIKey: NKPIPUQBOKNELI-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-[carbamoyl(methyl)amino]-N-[(3R,4S)-1-(4-methylpent-3-en-1-yl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-[carbamoyl(methyl)amino]-N-[(3R,4S)-4-isopropyl-1-(4-methylpent-3-en-1-yl)pyrrolidin-3-yl]acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-[(3R*,4S*)-4-isopropyl-1-(4-methyl-3-penten-1-yl)-3-pyrrolidinyl]-N~2~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 15.555577
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.572144
• LogD (pH = 7.4): -1.2660576
• Log P: 0.80590004
• 摩尔折射率: 93.7644 cm^3
• 极化性: 36.15128 Å^3
• 极化表面积: 78.67 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: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.27
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7