2-cyclohexyl-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 586913
• 分子式: C19H35N3O2
• 平均质量: 337.5001
• 单一同位素质量: 337.27292738
• SMILES: N1(C(=O)CC2CCCCC2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)CC1CCCCC1
• InChI: InChI=1S/C19H35N3O2/c1-20-7-9-21(10-8-20)12-17-13-22(14-18(17)15-23)19(24)11-16-5-3-2-4-6-16/h16-18,23H,2-15H2,1H3/t17-,18-/m1/s1
• InChIKey: LNNDUNKGXQXJAW-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-cyclohexyl-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-(cyclohexylacetyl)-4-[(4-methyl-1-piperazinyl)methyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.272701
• LogD (pH = 7.4): -0.52386934
• Log P: 0.62053293
• 摩尔折射率: 97.9575 cm^3
• 极化性: 38.417522 Å^3
• 极化表面积: 47.02 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: 0.61
• LOG S: -2.18
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5