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

• ChemBase编号: 604920
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2n(cnn2)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1nncn1C
• InChI: InChI=1S/C15H25N5O2/c1-18-12-16-17-13(18)10-19-7-5-15(11-19)4-3-6-20(14(15)21)8-9-22-2/h12H,3-11H2,1-2H3
• InChIKey: AIMSUIMDLLLSOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0792348
• LogD (pH = 7.4): -1.3943993
• Log P: -0.9625031
• 摩尔折射率: 85.6518 cm^3
• 极化性: 32.12544 Å^3
• 极化表面积: 63.49 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: -0.12
• LOG S: -2.65
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5