2-[2-(dimethylamino)ethyl]-8-(2-methylpyridin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 759034
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(ncc1)C)CCC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)c2ccnc(c2)C)CCC1=O)C
• InChI: InChI=1S/C19H30N4O/c1-16-13-17(6-9-20-16)22-10-4-7-19(14-22)8-5-18(24)23(15-19)12-11-21(2)3/h6,9,13H,4-5,7-8,10-12,14-15H2,1-3H3
• InChIKey: BLPBDTDUGGHSDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-(2-methylpyridin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-(2-methylpyridin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-(2-methyl-4-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): -3.2485561
• LogD (pH = 7.4): -1.2995214
• Log P: 1.0540828
• 摩尔折射率: 97.9484 cm^3
• 极化性: 37.54768 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.11
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4