8-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 506343
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(nc(nc1)N(C)C)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cnc(nc1C)N(C)C)C
• InChI: InChI=1S/C20H31N5O3/c1-6-7-14(2)25-13-20(28-19(25)27)8-10-24(11-9-20)17(26)16-12-21-18(23(4)5)22-15(16)3/h12,14H,6-11,13H2,1-5H3
• InChIKey: ZLGDDCXMLVHELD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]carbonyl}-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): 1.6306671
• LogD (pH = 7.4): 1.631625
• Log P: 1.6316373
• 摩尔折射率: 108.1191 cm^3
• 极化性: 40.550617 Å^3
• 极化表面积: 78.87 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: 2.47
• LOG S: -4.15
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5