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

• ChemBase编号: 453916
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1(n(ccn1)CCC)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: CCCn1ccnc1CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C17H29N5O/c1-3-9-22-10-8-18-15(22)13-21-12-11-20(2)17(14-21)5-4-16(23)19-7-6-17/h8,10H,3-7,9,11-14H2,1-2H3,(H,19,23)
• InChIKey: VFXLXBOBGBLQHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.527924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4042683
• LogD (pH = 7.4): -1.3618826
• Log P: 0.111826286
• 摩尔折射率: 91.816 cm^3
• 极化性: 35.64533 Å^3
• 极化表面积: 53.4 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: 1
• Log P: -0.11
• LOG S: -2.75
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4