8-(4-methyl-1H-imidazole-5-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 722854
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3cnccc3)CCC2)c(nc[nH]1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCCN(C2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C20H25N5O2/c1-15-18(23-14-22-15)19(27)24-9-3-6-20(12-24)7-5-17(26)25(13-20)11-16-4-2-8-21-10-16/h2,4,8,10,14H,3,5-7,9,11-13H2,1H3,(H,22,23)
• InChIKey: ZJJKNFVYDNHKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methyl-1H-imidazole-5-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-methyl-3H-imidazole-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(4-methyl-1H-imidazol-5-yl)carbonyl]-2-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: -0.06
• LOG S: -1.84
• 极化表面积: 82.19 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.923174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.45223132
• LogD (pH = 7.4): -0.25172895
• Log P: -0.24860899
• 摩尔折射率: 101.8174 cm^3
• 极化性: 38.627934 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3