(3S,4S)-1-(2,2-dimethylpent-4-en-1-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 844715
• 分子式: C16H31N3O
• 平均质量: 281.43684
• 单一同位素质量: 281.24671263
• SMILES: [C@@H]1(N2CCN(CC2)C)[C@H](CN(C1)CC(CC=C)(C)C)O
• Canonical SMILES: C=CCC(CN1C[C@@H]([C@H](C1)N1CCN(CC1)C)O)(C)C
• InChI: InChI=1S/C16H31N3O/c1-5-6-16(2,3)13-18-11-14(15(20)12-18)19-9-7-17(4)8-10-19/h5,14-15,20H,1,6-13H2,2-4H3/t14-,15-/m0/s1
• InChIKey: FGSZKKQXSITQEV-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2,2-dimethylpent-4-en-1-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(2,2-dimethylpent-4-en-1-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(2,2-dimethylpent-4-en-1-yl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.185832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.860759
• LogD (pH = 7.4): -1.067218
• Log P: 1.5212941
• 摩尔折射率: 85.1094 cm^3
• 极化性: 33.714363 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -0.65
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5