2-ethyl-8-[(4-methoxypyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 335365
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nccc(c1)OC)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)Cc1nccc(c1)OC
• InChI: InChI=1S/C17H25N3O2/c1-3-20-13-17(11-16(20)21)5-8-19(9-6-17)12-14-10-15(22-2)4-7-18-14/h4,7,10H,3,5-6,8-9,11-13H2,1-2H3
• InChIKey: KSUMYJWJSNBIBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[(4-methoxypyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[(4-methoxypyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[(4-methoxy-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2956074
• LogD (pH = 7.4): 0.1952243
• Log P: 0.41755342
• 摩尔折射率: 85.6945 cm^3
• 极化性: 33.47691 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4