9-(2,6-dimethylpyrimidine-4-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 681173
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1nc(nc(c1)C)C)CC2)Cc1ccncc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C22H27N5O2/c1-16-13-19(25-17(2)24-16)21(29)26-11-7-22(8-12-26)6-3-20(28)27(15-22)14-18-4-9-23-10-5-18/h4-5,9-10,13H,3,6-8,11-12,14-15H2,1-2H3
• InChIKey: XEKDZZGJXRTNQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,6-dimethylpyrimidine-4-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,6-dimethylpyrimidine-4-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-2-(pyridin-4-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): 0.7408546
• LogD (pH = 7.4): 0.84982556
• Log P: 0.85145813
• 摩尔折射率: 110.0558 cm^3
• 极化性: 41.781075 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.11
• LOG S: -2.17
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3