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

• ChemBase编号: 698386
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncc(CN(C)C)cc1)CCC2)CCOC
• Canonical SMILES: COCCN1CC2(CCCN(C2)c2ccc(cn2)CN(C)C)CCC1=O
• InChI: InChI=1S/C20H32N4O2/c1-22(2)14-17-5-6-18(21-13-17)23-10-4-8-20(15-23)9-7-19(25)24(16-20)11-12-26-3/h5-6,13H,4,7-12,14-16H2,1-3H3
• InChIKey: PMSMGBFGSFVSCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4689993
• LogD (pH = 7.4): 0.3008944
• Log P: 1.3929468
• 摩尔折射率: 105.2375 cm^3
• 极化性: 40.15819 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: 0.99
• LOG S: -2.67
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6