N-[(3S,4R)-1-(1H-indazole-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 715907
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C21H22N4O2/c1-13-7-9-15(10-8-13)17-11-25(12-19(17)22-14(2)26)21(27)20-16-5-3-4-6-18(16)23-24-20/h3-10,17,19H,11-12H2,1-2H3,(H,22,26)(H,23,24)/t17-,19+/m0/s1
• InChIKey: WSJYTLZTHQEUED-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(1H-indazole-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(1H-indazole-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(1H-indazol-3-ylcarbonyl)-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.196449
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0767553
• LogD (pH = 7.4): 2.0760875
• Log P: 2.076764
• 摩尔折射率: 104.0857 cm^3
• 极化性: 40.37262 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.02
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3