7-(cyclopropylmethyl)-2-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 788306
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2cnc(nc2)c2ncccc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1cnc(nc1)c1ccccn1)CC1CC1
• InChI: InChI=1S/C22H27N5O/c28-21-22(7-3-10-27(21)15-17-5-6-17)8-11-26(16-22)14-18-12-24-20(25-13-18)19-4-1-2-9-23-19/h1-2,4,9,12-13,17H,3,5-8,10-11,14-16H2
• InChIKey: HLGQMMJLPGTLQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.985825
• LogD (pH = 7.4): 0.6938369
• Log P: 2.2420452
• 摩尔折射率: 118.7021 cm^3
• 极化性: 42.414787 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.48
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5