9-{2-[ethyl(methyl)amino]propanoyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 564722
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(N(CC)C)C)CC2)Cc1ccncc1
• Canonical SMILES: CCN(C(C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C)C
• InChI: InChI=1S/C21H32N4O2/c1-4-23(3)17(2)20(27)24-13-9-21(10-14-24)8-5-19(26)25(16-21)15-18-6-11-22-12-7-18/h6-7,11-12,17H,4-5,8-10,13-16H2,1-3H3
• InChIKey: PDTFXGBRMSQOQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{2-[ethyl(methyl)amino]propanoyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{2-[ethyl(methyl)amino]propanoyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(N-ethyl-N-methylalanyl)-2-(pyridin-4-ylmethyl)-2,9-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): -2.0203319
• LogD (pH = 7.4): -0.14180869
• Log P: 0.6254785
• 摩尔折射率: 106.5486 cm^3
• 极化性: 41.37699 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -1.43
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5