2-[(2-methoxypyridin-3-yl)methyl]-2-azaspiro[4.5]decan-3-one

• ChemBase编号: 766204
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: N1(C(=O)CC2(C1)CCCCC2)Cc1c(nccc1)OC
• Canonical SMILES: COc1ncccc1CN1CC2(CC1=O)CCCCC2
• InChI: InChI=1S/C16H22N2O2/c1-20-15-13(6-5-9-17-15)11-18-12-16(10-14(18)19)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10-12H2,1H3
• InChIKey: RNUIXLBEIWKIAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methoxypyridin-3-yl)methyl]-2-azaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(2-methoxypyridin-3-yl)methyl]-2-azaspiro[4.5]decan-3-one
• 别名: 2-[(2-methoxypyridin-3-yl)methyl]-2-azaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1999497
• LogD (pH = 7.4): 2.2005992
• Log P: 2.2006075
• 摩尔折射率: 77.2575 cm^3
• 极化性: 30.114193 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.28
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3