8-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 419870
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cnc(nc1)N(C)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)Cc1cnc(nc1)N(C)C)C
• InChI: InChI=1S/C19H31N5O2/c1-5-6-15(2)24-14-19(26-18(24)25)7-9-23(10-8-19)13-16-11-20-17(21-12-16)22(3)4/h11-12,15H,5-10,13-14H2,1-4H3
• InChIKey: YPHPNQITNWKQSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.13559747
• LogD (pH = 7.4): 1.7798544
• Log P: 2.1436715
• 摩尔折射率: 103.1985 cm^3
• 极化性: 39.27664 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.21
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6