4-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 428269
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C12(N(CCN(C1)Cc1cc(=O)c(co1)OC)C)CCN(C(=O)CC2)C
• Canonical SMILES: COc1coc(cc1=O)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C18H27N3O4/c1-19-7-6-18(5-4-17(19)23)13-21(9-8-20(18)2)11-14-10-15(22)16(24-3)12-25-14/h10,12H,4-9,11,13H2,1-3H3
• InChIKey: LKSBGLRNXZAODI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(5-methoxy-4-oxopyran-2-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.843303
• LogD (pH = 7.4): -1.0733327
• Log P: -0.3157512
• 摩尔折射率: 97.4046 cm^3
• 极化性: 36.955086 Å^3
• 极化表面积: 62.32 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: 6
• 质子供体: 0
• Log P: -0.15
• LOG S: -2.93
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 3