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

• ChemBase编号: 843210
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(c(c(nc(n1)C)C)C)N1CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)c2nc(C)nc(c2C)C)CCC1=O)C
• InChI: InChI=1S/C20H33N5O/c1-15-16(2)21-17(3)22-19(15)25-10-6-8-20(14-25)9-7-18(26)24(13-20)12-11-23(4)5/h6-14H2,1-5H3
• InChIKey: ROUPWKSGABQZJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-(trimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-(trimethylpyrimidin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-(2,5,6-trimethyl-4-pyrimidinyl)-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): -1.9614605
• LogD (pH = 7.4): 1.0061376
• Log P: 2.1988182
• 摩尔折射率: 106.7487 cm^3
• 极化性: 40.18524 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.32
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4