7-cyclohexyl-2-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 832634
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: C1(=O)C2(CN(Cc3n(cnn3)C)CC2)CCCN1C1CCCCC1
• Canonical SMILES: Cn1cnnc1CN1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C18H29N5O/c1-21-14-19-20-16(21)12-22-11-9-18(13-22)8-5-10-23(17(18)24)15-6-3-2-4-7-15/h14-15H,2-13H2,1H3
• InChIKey: RBGRGCKIYQFZKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(4-methyl-4H-1,2,4-triazol-3-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): -1.1759781
• LogD (pH = 7.4): 0.48852193
• Log P: 0.883743
• 摩尔折射率: 95.6225 cm^3
• 极化性: 36.20039 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.27
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3