2-[carbamoyl(methyl)amino]-N-[(3R,4S)-4-cyclopropyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 473443
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: c1(c([nH]nc1C)C)CN1C[C@@H]([C@@H](NC(=O)CN(C(=O)N)C)C1)C1CC1
• Canonical SMILES: O=C(CN(C(=O)N)C)N[C@H]1CN(C[C@@H]1C1CC1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H28N6O2/c1-10-13(11(2)21-20-10)6-23-7-14(12-4-5-12)15(8-23)19-16(24)9-22(3)17(18)25/h12,14-15H,4-9H2,1-3H3,(H2,18,25)(H,19,24)(H,20,21)/t14-,15+/m1/s1
• InChIKey: ZCIVKULRBBZTRW-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.794858
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.7926562
• LogD (pH = 7.4): -2.0349352
• Log P: -0.94814456
• 摩尔折射率: 96.1302 cm^3
• 极化性: 36.41646 Å^3
• 极化表面积: 107.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.84
• LOG S: -2.33
• 极化表面积: 107.35 Å^2
• 可自由旋转的化学键: 6