7-(cyclobutylmethyl)-2-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 652469
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(nc(nn1C)C)CN1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: Cc1nn(c(n1)CN1CCC2(C1)CCCN(C2=O)CC1CCC1)C
• InChI: InChI=1S/C18H29N5O/c1-14-19-16(21(2)20-14)12-22-10-8-18(13-22)7-4-9-23(17(18)24)11-15-5-3-6-15/h15H,3-13H2,1-2H3
• InChIKey: IWOMHZCKONVHIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-[(dimethyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6408418
• LogD (pH = 7.4): 1.0423785
• Log P: 1.462418
• 摩尔折射率: 105.7855 cm^3
• 极化性: 36.11315 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.59
• LOG S: -2.98
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4