9-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 480073
• 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)CCN(C(=O)CN(CCOC)C)CC2)Cc1ncccc1
• Canonical SMILES: COCCN(CC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1)C
• InChI: InChI=1S/C21H32N4O3/c1-23(13-14-28-2)16-20(27)24-11-8-21(9-12-24)7-6-19(26)25(17-21)15-18-5-3-4-10-22-18/h3-5,10H,6-9,11-17H2,1-2H3
• InChIKey: MGWWJMNWHPYOJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[N-(2-methoxyethyl)-N-methylglycyl]-2-(pyridin-2-ylmethyl)-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): -1.9949476
• LogD (pH = 7.4): -0.48217338
• Log P: -0.26559728
• 摩尔折射率: 107.8274 cm^3
• 极化性: 42.079906 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: -0.45
• LOG S: -1.66
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7