2-methyl-4-(4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}phenyl)butan-2-ol

• ChemBase编号: 761700
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC2N(CC1)CCC2
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C19H28N2O2/c1-19(2,23)10-9-15-5-7-16(8-6-15)18(22)21-13-12-20-11-3-4-17(20)14-21/h5-8,17,23H,3-4,9-14H2,1-2H3
• InChIKey: QDIQCSYFVMMOIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 4-(4-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}phenyl)-2-methylbutan-2-ol
• 别名: 4-[4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)phenyl]-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7378212
• LogD (pH = 7.4): 0.9832057
• Log P: 2.2469542
• 摩尔折射率: 93.42 cm^3
• 极化性: 35.867985 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.64
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4