3-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 428518
• 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)CN1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C18H30ClN5O/c1-3-4-6-15-21-14(16(19)22-15)13-24-11-7-18(8-12-24)17(25)20-9-5-10-23(18)2/h3-13H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: RDHBXIDLMXZRON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 10.322308
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.083814
• LogD (pH = 7.4): -0.03972826
• Log P: 0.8443744
• 摩尔折射率: 101.2996 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: 1.61
• LOG S: -3.26
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5