8-[(3-methylpyridin-2-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 631838
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1ncccc1C
• Canonical SMILES: O=C1CCC2(CCN1Cc1ncccc1C)CCCO2
• InChI: InChI=1S/C16H22N2O2/c1-13-4-2-9-17-14(13)12-18-10-8-16(6-3-11-20-16)7-5-15(18)19/h2,4,9H,3,5-8,10-12H2,1H3
• InChIKey: XCLXRWGPNNZGSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-methylpyridin-2-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(3-methylpyridin-2-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[(3-methyl-2-pyridinyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0910336
• LogD (pH = 7.4): 1.1473075
• Log P: 1.1480782
• 摩尔折射率: 77.139 cm^3
• 极化性: 30.051008 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.96
• LOG S: -0.72
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2