1-methyl-4-(oxan-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 469267
• 分子式: C15H27N3O2
• 平均质量: 281.39378
• 单一同位素质量: 281.21032712
• SMILES: N1(CC2(N(CC1)C)CCC(=O)NCC2)C1CCOCC1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C1CCOCC1
• InChI: InChI=1S/C15H27N3O2/c1-17-8-9-18(13-3-10-20-11-4-13)12-15(17)5-2-14(19)16-7-6-15/h13H,2-12H2,1H3,(H,16,19)
• InChIKey: DITYAGXWQFRSPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(oxan-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-(oxan-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-(tetrahydro-2H-pyran-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.854378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.123425
• LogD (pH = 7.4): -2.880914
• Log P: -0.7091636
• 摩尔折射率: 79.2278 cm^3
• 极化性: 31.127426 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.71
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 1