(3S,4S)-1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 462659
• 分子式: C17H34N4O2
• 平均质量: 326.47746
• 单一同位素质量: 326.26817635
• SMILES: N1(C[C@H](N2CCN(CC2)C)[C@H](C1)O)CC(N1CCOCC1)(C)C
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C17H34N4O2/c1-17(2,21-8-10-23-11-9-21)14-19-12-15(16(22)13-19)20-6-4-18(3)5-7-20/h15-16,22H,4-14H2,1-3H3/t15-,16-/m0/s1
• InChIKey: VYCJJYOFDJDREG-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[2-methyl-2-(morpholin-4-yl)propyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(2-methyl-2-morpholin-4-ylpropyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.185638
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.596738
• LogD (pH = 7.4): -2.6607373
• Log P: -0.18886349
• 摩尔折射率: 93.8716 cm^3
• 极化性: 37.271782 Å^3
• 极化表面积: 42.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.5
• LOG S: 0.49
• 极化表面积: 42.42 Å^2
• 可自由旋转的化学键: 4