2-[(6-ethoxypyridin-3-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 559115
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2cnc(cc2)OCC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1ccc(nc1)OCC
• InChI: InChI=1S/C19H29N3O3/c1-3-25-17-6-5-16(13-20-17)14-21-10-8-19(15-21)7-4-9-22(18(19)23)11-12-24-2/h5-6,13H,3-4,7-12,14-15H2,1-2H3
• InChIKey: MLAMPVDFVFDQQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-ethoxypyridin-3-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(6-ethoxypyridin-3-yl)methyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(6-ethoxy-3-pyridinyl)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): -1.7200366
• LogD (pH = 7.4): -0.061291948
• Log P: 1.3954979
• 摩尔折射率: 97.6255 cm^3
• 极化性: 37.863087 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.03
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7