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

• ChemBase编号: 741075
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C1(=O)C2(CN(Cc3cnc(nc3)COC)CC2)CCCN1C1CCCC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C20H30N4O2/c1-26-14-18-21-11-16(12-22-18)13-23-10-8-20(15-23)7-4-9-24(19(20)25)17-5-2-3-6-17/h11-12,17H,2-10,13-15H2,1H3
• InChIKey: UIRATKHHCHVYQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-{[2-(methoxymethyl)-5-pyrimidinyl]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): -1.3598893
• LogD (pH = 7.4): 0.4209398
• Log P: 1.5385926
• 摩尔折射率: 101.3689 cm^3
• 极化性: 39.241863 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: 0.94
• LOG S: -2.62
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5