2-(2-methoxyethyl)-8-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 488566
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)CN(Cc2cccnc2)C)CCC1=O
• InChI: InChI=1S/C21H32N4O3/c1-23(14-18-5-3-9-22-13-18)15-20(27)24-10-4-7-21(16-24)8-6-19(26)25(17-21)11-12-28-2/h3,5,9,13H,4,6-8,10-12,14-17H2,1-2H3
• InChIKey: BYUWFHMFOLAXTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-8-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-8-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-8-[N-methyl-N-(pyridin-3-ylmethyl)glycyl]-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): -1.4486613
• LogD (pH = 7.4): -0.2761668
• Log P: -0.19116172
• 摩尔折射率: 108.1956 cm^3
• 极化性: 42.07913 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.65
• LOG S: -1.29
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7