9-[(2-butyl-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 731726
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: C12(C(=O)NCCN1C)CCN(Cc1nc([nH]c1)CCCC)CC2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C17H29N5O/c1-3-4-5-15-19-12-14(20-15)13-22-9-6-17(7-10-22)16(23)18-8-11-21(17)2/h12H,3-11,13H2,1-2H3,(H,18,23)(H,19,20)
• InChIKey: MADJHJLRSHTTNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-butyl-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[(2-butyl-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(2-butyl-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.21392
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.309212
• LogD (pH = 7.4): -0.022199944
• Log P: 0.56852746
• 摩尔折射率: 91.6283 cm^3
• 极化性: 35.64774 Å^3
• 极化表面积: 64.26 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: 2
• Log P: -0.15
• LOG S: -2.71
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5