2-{[6-(dimethylamino)pyridin-3-yl]methyl}-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 691806
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2cnc(N(C)C)cc2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H30N4O2/c1-21(2)17-6-5-16(13-20-17)14-22-10-8-19(15-22)7-4-9-23(18(19)24)11-12-25-3/h5-6,13H,4,7-12,14-15H2,1-3H3
• InChIKey: OYEHZTAQUVFILI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(dimethylamino)pyridin-3-yl]methyl}-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[6-(dimethylamino)pyridin-3-yl]methyl}-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[6-(dimethylamino)pyridin-3-yl]methyl}-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9878864
• LogD (pH = 7.4): -0.4496915
• Log P: 1.3044051
• 摩尔折射率: 100.8423 cm^3
• 极化性: 38.317867 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.65
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6