2-[2-(1H-imidazol-4-yl)ethyl]-8-(4-methylpiperidine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 780029
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: N1(C(=O)C2(CCNCC2)C)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCCN(C2)C(=O)C1(C)CCNCC1
• InChI: InChI=1S/C21H33N5O2/c1-20(7-9-22-10-8-20)19(28)26-11-2-5-21(15-26)6-3-18(27)25(14-21)12-4-17-13-23-16-24-17/h13,16,22H,2-12,14-15H2,1H3,(H,23,24)
• InChIKey: SBHOZAMDWNUDAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(4-methylpiperidine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(4-methylpiperidine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-[(4-methyl-4-piperidinyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.102289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9723513
• LogD (pH = 7.4): -2.6307287
• Log P: 0.041594516
• 摩尔折射率: 107.9446 cm^3
• 极化性: 42.057194 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.55
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4