8-[(4-methoxypyridin-2-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 792958
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CN1CCC2(CCC1=O)CCCO2
• InChI: InChI=1S/C16H22N2O3/c1-20-14-4-8-17-13(11-14)12-18-9-7-16(5-2-10-21-16)6-3-15(18)19/h4,8,11H,2-3,5-7,9-10,12H2,1H3
• InChIKey: KYUUFAXLPKSFTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methoxypyridin-2-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(4-methoxypyridin-2-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[(4-methoxy-2-pyridinyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16876072
• LogD (pH = 7.4): 0.47115505
• Log P: 0.47698557
• 摩尔折射率: 78.561 cm^3
• 极化性: 30.815334 Å^3
• 极化表面积: 51.66 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: 0.77
• LOG S: -1.98
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3