2-benzyl-9-(4-hydroxy-1-methylpiperidine-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 691523
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C1(CCN(CC1)C)O)CC2)Cc1ccccc1
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H33N3O3/c1-24-13-11-23(29,12-14-24)21(28)25-15-9-22(10-16-25)8-7-20(27)26(18-22)17-19-5-3-2-4-6-19/h2-6,29H,7-18H2,1H3
• InChIKey: NVDUFXUIWCMJKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-9-(4-hydroxy-1-methylpiperidine-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-benzyl-9-(4-hydroxy-1-methylpiperidine-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-benzyl-9-[(4-hydroxy-1-methylpiperidin-4-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.727856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.220504
• LogD (pH = 7.4): -0.44716564
• Log P: 0.4637855
• 摩尔折射率: 113.2271 cm^3
• 极化性: 44.01087 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -3.01
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 3