3-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 342311
• 分子式: C18H29ClN4O
• 平均质量: 352.90206
• 单一同位素质量: 352.20298925
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: CCCCc1[nH]c(c(n1)CN1CCC2(CC1)CCNC(=O)CC2)Cl
• InChI: InChI=1S/C18H29ClN4O/c1-2-3-4-15-21-14(17(19)22-15)13-23-11-8-18(9-12-23)6-5-16(24)20-10-7-18/h2-13H2,1H3,(H,20,24)(H,21,22)
• InChIKey: QCCYLJLYLOYMIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 10.31975
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.57557935
• LogD (pH = 7.4): 1.2099891
• Log P: 1.8589662
• 摩尔折射率: 97.1292 cm^3
• 极化性: 37.872772 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.05
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5