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

• ChemBase编号: 663790
• 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)CCc1n(cnn1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC(CN2C)c1ccccc1)CCc1nncn1C
• InChI: InChI=1S/C21H29N5O/c1-24-16-22-23-19(24)8-9-20(27)26-12-10-21(11-13-26)14-18(15-25(21)2)17-6-4-3-5-7-17/h3-7,16,18H,8-15H2,1-2H3
• InChIKey: JWDPDQDCZXYGQB-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}-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}propan-1-one
• 别名: 1-methyl-8-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]-3-phenyl-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): -2.8704631
• LogD (pH = 7.4): -1.7710766
• Log P: 0.5614863
• 摩尔折射率: 108.5236 cm^3
• 极化性: 40.915295 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: 1.6
• LOG S: -3.25
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4