1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 572148
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: N1(C(=O)CCn2ncnc2)CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC1CCCCC1)CCn1cncn1
• InChI: InChI=1S/C20H33N5O/c26-19(7-11-25-17-21-16-22-25)24-12-9-20(15-24)8-4-10-23(14-20)13-18-5-2-1-3-6-18/h16-18H,1-15H2
• InChIKey: UPOOFJLQJMRLKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 7-(cyclohexylmethyl)-2-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7358068
• LogD (pH = 7.4): -0.89948153
• Log P: 1.7320573
• 摩尔折射率: 115.0617 cm^3
• 极化性: 39.95197 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.21
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5