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

• ChemBase编号: 599769
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: n1c([nH]cc1C)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C15H25N5O/c1-12-9-17-13(18-12)10-20-8-7-19(2)15(11-20)4-3-14(21)16-6-5-15/h9H,3-8,10-11H2,1-2H3,(H,16,21)(H,17,18)
• InChIKey: PBXPJZRVPPPGKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.893782
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.46403
• LogD (pH = 7.4): -2.3412926
• Log P: -0.85980994
• 摩尔折射率: 82.2382 cm^3
• 极化性: 31.970041 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.95
• LOG S: -1.82
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 2