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

• ChemBase编号: 782560
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(n(c(nn1)C)C)CN1CC2(C(=O)N(C3CCOCC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1nnc(n1C)C)C1CCOCC1
• InChI: InChI=1S/C18H29N5O2/c1-14-19-20-16(21(14)2)12-22-9-7-18(13-22)6-3-8-23(17(18)24)15-4-10-25-11-5-15/h15H,3-13H2,1-2H3
• InChIKey: RXOHVMXQCITRNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-4H-1,2,4-triazol-3-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(dimethyl-1,2,4-triazol-3-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)methyl]-7-(tetrahydro-2H-pyran-4-yl)-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): -2.9958959
• LogD (pH = 7.4): -1.2955345
• Log P: -0.8312767
• 摩尔折射率: 97.5245 cm^3
• 极化性: 36.835182 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.29
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3