1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 534858
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)CCCn1ncnc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC(CN2C)c1ccccc1)CCCn1cncn1
• InChI: InChI=1S/C21H29N5O/c1-24-15-19(18-6-3-2-4-7-18)14-21(24)9-12-25(13-10-21)20(27)8-5-11-26-17-22-16-23-26/h2-4,6-7,16-17,19H,5,8-15H2,1H3
• InChIKey: BJQHLDQOPZXHEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 1-methyl-3-phenyl-8-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1,8-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): -2.2182188
• LogD (pH = 7.4): -1.1187617
• Log P: 1.2138021
• 摩尔折射率: 118.7384 cm^3
• 极化性: 40.98747 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: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.22
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5