2-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-N-[2-methyl-6-(propan-2-yl)phenyl]acetamide

• ChemBase编号: 645921
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: [C@@H]1(N2CCN(CC2)C)[C@H](CN(C1)CC(=O)Nc1c(C(C)C)cccc1C)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)CC(=O)Nc1c(C)cccc1C(C)C
• InChI: InChI=1S/C21H34N4O2/c1-15(2)17-7-5-6-16(3)21(17)22-20(27)14-24-12-18(19(26)13-24)25-10-8-23(4)9-11-25/h5-7,15,18-19,26H,8-14H2,1-4H3,(H,22,27)/t18-,19-/m0/s1
• InChIKey: AGUIMMGMYVARKD-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-N-[2-methyl-6-(propan-2-yl)phenyl]acetamide
• IUPAC传统名: 2-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-N-(2-isopropyl-6-methylphenyl)acetamide
• 别名: 2-[(3S*,4S*)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-N-(2-isopropyl-6-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.539767
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4015359
• LogD (pH = 7.4): 1.2223161
• Log P: 1.9845566
• 摩尔折射率: 111.3149 cm^3
• 极化性: 42.7371 Å^3
• 极化表面积: 59.05 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: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -3.09
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 5