9-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 323042
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(n(cnn1)CC)CN1CCC2(CN(C(=O)CC2)CCOC)CC1
• Canonical SMILES: COCCN1CC2(CCN(CC2)Cc2nncn2CC)CCC1=O
• InChI: InChI=1S/C17H29N5O2/c1-3-21-14-18-19-15(21)12-20-8-6-17(7-9-20)5-4-16(23)22(13-17)10-11-24-2/h14H,3-13H2,1-2H3
• InChIKey: OSHLUDKVZGHJMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2259088
• LogD (pH = 7.4): -0.8319608
• Log P: -0.6730608
• 摩尔折射率: 94.9496 cm^3
• 极化性: 35.795296 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.38
• LOG S: -1.97
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6