(3S,4S)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 762047
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: c1([nH]c(nc1C)CC)CN1C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CCc1[nH]c(c(n1)C)CN1C[C@@H]([C@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C16H29N5O/c1-4-16-17-12(2)13(18-16)9-20-10-14(15(22)11-20)21-7-5-19(3)6-8-21/h14-15,22H,4-11H2,1-3H3,(H,17,18)/t14-,15-/m0/s1
• InChIKey: MLAPVGMJVMXZOA-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.00105
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.2795143
• LogD (pH = 7.4): -1.4485499
• Log P: -0.20518428
• 摩尔折射率: 88.825 cm^3
• 极化性: 34.667137 Å^3
• 极化表面积: 58.63 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: 5
• 质子供体: 2
• Log P: -0.46
• LOG S: -0.04
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 4