8-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 551293
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CN(CCOC)C)CCC2)Cc1ccncc1
• Canonical SMILES: COCCN(CC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1)C
• InChI: InChI=1S/C21H32N4O3/c1-23(12-13-28-2)15-20(27)24-11-3-7-21(16-24)8-4-19(26)25(17-21)14-18-5-9-22-10-6-18/h5-6,9-10H,3-4,7-8,11-17H2,1-2H3
• InChIKey: JRVIUPHZBUWNPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[N-(2-methoxyethyl)-N-methylglycyl]-2-(pyridin-4-ylmethyl)-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): -2.0124156
• LogD (pH = 7.4): -0.40912426
• Log P: -0.19116172
• 摩尔折射率: 108.1956 cm^3
• 极化性: 42.07881 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: -0.32
• LOG S: -1.77
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7