(3S,4S)-N-(4-chloro-2,6-dimethylphenyl)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 722520
• 分子式: C18H27ClN4O2
• 平均质量: 366.88558
• 单一同位素质量: 366.1822538
• SMILES: N1(C(=O)Nc2c(cc(cc2C)Cl)C)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)Nc1c(C)cc(cc1C)Cl
• InChI: InChI=1S/C18H27ClN4O2/c1-12-8-14(19)9-13(2)17(12)20-18(25)23-10-15(16(24)11-23)22-6-4-21(3)5-7-22/h8-9,15-16,24H,4-7,10-11H2,1-3H3,(H,20,25)/t15-,16-/m0/s1
• InChIKey: JULRTEFUHQSQBT-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-(4-chloro-2,6-dimethylphenyl)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-(4-chloro-2,6-dimethylphenyl)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-N-(4-chloro-2,6-dimethylphenyl)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidine-1-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 0.74
• LOG S: -2.51
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 102.0112 cm^3
• 极化性: 38.700188 Å^3
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.597086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28339347
• LogD (pH = 7.4): 1.4654673
• Log P: 2.0793216