1-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 379256
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: N1(C(=O)CCCn2ncnc2)CC2(CN(CCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCc1ccccc1)CCCn1cncn1
• InChI: InChI=1S/C22H31N5O/c28-21(8-4-13-27-19-23-18-24-27)26-15-11-22(17-26)10-5-12-25(16-22)14-9-20-6-2-1-3-7-20/h1-3,6-7,18-19H,4-5,8-17H2
• InChIKey: WMVIYFIJEOCHOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 7-(2-phenylethyl)-2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-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): -1.3828412
• LogD (pH = 7.4): 0.08637219
• Log P: 1.9195696
• 摩尔折射率: 123.4393 cm^3
• 极化性: 42.830635 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.83
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7