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

• ChemBase编号: 416332
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1cccc(n1)C
• InChI: InChI=1S/C18H27N3O2/c1-15-5-3-6-16(19-15)13-20-10-8-18(14-20)7-4-9-21(17(18)22)11-12-23-2/h3,5-6H,4,7-14H2,1-2H3
• InChIKey: NVNFJTLMLUQREP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-[(6-methylpyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-[(6-methylpyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-[(6-methyl-2-pyridinyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.048458
• LogD (pH = 7.4): -0.2950701
• Log P: 0.8147457
• 摩尔折射率: 90.1695 cm^3
• 极化性: 35.25975 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.19
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4