4-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-2,6-dimethylphenyl acetate

• ChemBase编号: 444202
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: [C@@H]1(N2CCN(CC2)C)[C@H](CN(C1)Cc1cc(c(c(c1)C)OC(=O)C)C)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C20H31N3O3/c1-14-9-17(10-15(2)20(14)26-16(3)24)11-22-12-18(19(25)13-22)23-7-5-21(4)6-8-23/h9-10,18-19,25H,5-8,11-13H2,1-4H3/t18-,19-/m0/s1
• InChIKey: VQKQSFNXEOLOFH-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-{[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-2,6-dimethylphenyl acetate
• 别名: 4-{[(3S*,4S*)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-2,6-dimethylphenyl acetate

理论计算性质

JChem

• Acid pKa: 14.18483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1532612
• LogD (pH = 7.4): 0.08232601
• Log P: 1.6724176
• 摩尔折射率: 103.5484 cm^3
• 极化性: 40.43829 Å^3
• 极化表面积: 56.25 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: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.77
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5