4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 567938
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C20H33N5O/c1-24-10-11-25(15-20(24)7-6-19(26)21-9-8-20)14-17-13-22-18(23-17)12-16-4-2-3-5-16/h13,16H,2-12,14-15H2,1H3,(H,21,26)(H,22,23)
• InChIKey: XUQBJVMOZKWLID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.234771
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.965174
• LogD (pH = 7.4): -0.569304
• Log P: 0.99772507
• 摩尔折射率: 103.4145 cm^3
• 极化性: 40.443382 Å^3
• 极化表面积: 64.26 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: -0.34
• LOG S: -2.84
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4