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

• ChemBase编号: 404502
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(n(ccn1)C)CN1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCCN(C2)Cc1nccn1C
• InChI: InChI=1S/C19H28N6O/c1-23-10-7-21-17(23)12-24-8-2-5-19(13-24)6-3-18(26)25(14-19)9-4-16-11-20-15-22-16/h7,10-11,15H,2-6,8-9,12-14H2,1H3,(H,20,22)
• InChIKey: PFNNQZLETUOWTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4070942
• LogD (pH = 7.4): -0.23918961
• Log P: 0.0579536
• 摩尔折射率: 100.5319 cm^3
• 极化性: 38.690914 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.33
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5