8-(2-methylpyrimidine-5-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 448783
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: N1(C(=O)c2cnc(nc2)C)CC2(CN(C(=O)CC2)CCc2ncccc2)CCC1
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C22H27N5O2/c1-17-24-13-18(14-25-17)21(29)27-11-4-8-22(16-27)9-6-20(28)26(15-22)12-7-19-5-2-3-10-23-19/h2-3,5,10,13-14H,4,6-9,11-12,15-16H2,1H3
• InChIKey: BQCUZBPHSLPGTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methylpyrimidine-5-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-methylpyrimidine-5-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2-methylpyrimidin-5-yl)carbonyl]-2-(2-pyridin-2-ylethyl)-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): 0.71519184
• LogD (pH = 7.4): 0.75885963
• Log P: 0.75944763
• 摩尔折射率: 109.8595 cm^3
• 极化性: 41.856396 Å^3
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.26
• LOG S: -1.86
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4