(3R,4R)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carboxamide

• ChemBase编号: 705782
• 分子式: C19H36N4O2
• 平均质量: 352.51474
• 单一同位素质量: 352.28382641
• SMILES: N1(C(=O)NCC2CCCCC2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C19H36N4O2/c1-21-7-9-22(10-8-21)12-17-13-23(14-18(17)15-24)19(25)20-11-16-5-3-2-4-6-16/h16-18,24H,2-15H2,1H3,(H,20,25)/t17-,18-/m1/s1
• InChIKey: CYWLKQFRBKCTHC-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carboxamide
• IUPAC传统名: (3R,4R)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-1-carboxamide
• 别名: (3R*,4R*)-N-(cyclohexylmethyl)-3-(hydroxymethyl)-4-[(4-methyl-1-piperazinyl)methyl]-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.178218
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5571434
• LogD (pH = 7.4): -0.8054278
• Log P: 0.32284304
• 摩尔折射率: 101.4986 cm^3
• 极化性: 39.555466 Å^3
• 极化表面积: 59.05 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: 2
• Log P: 0.68
• LOG S: -2.35
• 极化表面积: 59.05 Å^2
• 可自由旋转的化学键: 5