2-cyclopentyl-8-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 484496
• 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)CN(Cc1cnc(nc1)COC)CCC2)C1CCCC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H32N4O2/c1-27-14-19-22-11-17(12-23-19)13-24-10-4-8-21(15-24)9-7-20(26)25(16-21)18-5-2-3-6-18/h11-12,18H,2-10,13-16H2,1H3
• InChIKey: CGBIVUIOLYXDPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-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): -0.57100546
• LogD (pH = 7.4): 1.1492462
• Log P: 1.6473099
• 摩尔折射率: 105.7641 cm^3
• 极化性: 41.081642 Å^3
• 极化表面积: 58.56 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: 1.15
• LOG S: -2.9
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5