4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 460929
• 分子式: C18H30ClN5O
• 平均质量: 367.9167
• 单一同位素质量: 367.21388829
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: CCCCc1[nH]c(c(n1)CN1CCN(C2(C1)CCNC(=O)CC2)C)Cl
• InChI: InChI=1S/C18H30ClN5O/c1-3-4-5-15-21-14(17(19)22-15)12-24-11-10-23(2)18(13-24)7-6-16(25)20-9-8-18/h3-13H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: HTTWRIJOMWONNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 10.331328
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.203198
• LogD (pH = 7.4): -0.38029248
• Log P: 0.87585837
• 摩尔折射率: 100.873 cm^3
• 极化性: 39.40162 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: 0.6
• LOG S: -2.4
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5