2-[2-(dimethylamino)ethyl]-9-{[6-(dimethylamino)pyridin-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 704858
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(N(C)C)cc1)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)Cc2ccc(nc2)N(C)C)CCC1=O)C
• InChI: InChI=1S/C21H35N5O/c1-23(2)13-14-26-17-21(8-7-20(26)27)9-11-25(12-10-21)16-18-5-6-19(22-15-18)24(3)4/h5-6,15H,7-14,16-17H2,1-4H3
• InChIKey: CVEHTQHIKNIMFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-{[6-(dimethylamino)pyridin-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-{[6-(dimethylamino)pyridin-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-{[6-(dimethylamino)pyridin-3-yl]methyl}-2,9-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): -4.4689326
• LogD (pH = 7.4): -0.9473535
• Log P: 1.3026594
• 摩尔折射率: 112.3671 cm^3
• 极化性: 42.836716 Å^3
• 极化表面积: 42.92 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: 1.3
• LOG S: -3.03
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 6