3-methyl-8-[3-(pyridin-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 516618
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCc1ccncc1)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)CCc1ccncc1
• InChI: InChI=1S/C17H23N3O3/c1-19-13-17(23-16(19)22)7-2-11-20(12-8-17)15(21)4-3-14-5-9-18-10-6-14/h5-6,9-10H,2-4,7-8,11-13H2,1H3
• InChIKey: LSQIGGUKJLDGMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[3-(pyridin-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-[3-(pyridin-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[3-(4-pyridinyl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.50433207
• LogD (pH = 7.4): 0.61915696
• Log P: 0.6208979
• 摩尔折射率: 85.3364 cm^3
• 极化性: 33.204174 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -0.9
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3