2-(2-methoxyethyl)-8-{5-[(methylsulfanyl)methyl]pyridin-2-yl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 711622
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncc(cc1)CSC)CCC2)CCOC
• Canonical SMILES: COCCN1CC2(CCCN(C2)c2ccc(cn2)CSC)CCC1=O
• InChI: InChI=1S/C19H29N3O2S/c1-24-11-10-22-15-19(8-6-18(22)23)7-3-9-21(14-19)17-5-4-16(12-20-17)13-25-2/h4-5,12H,3,6-11,13-15H2,1-2H3
• InChIKey: FFXVPIGYMALHMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-8-{5-[(methylsulfanyl)methyl]pyridin-2-yl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-8-{5-[(methylsulfanyl)methyl]pyridin-2-yl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-8-{5-[(methylthio)methyl]-2-pyridinyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6421311
• LogD (pH = 7.4): 2.2995117
• Log P: 2.322579
• 摩尔折射率: 104.1903 cm^3
• 极化性: 39.854027 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.19
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6