8-[2-(ethylamino)pyrimidine-5-carbonyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 699835
• 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)c1cnc(nc1)NCC)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnc(nc1)NCC
• InChI: InChI=1S/C20H31N5O3/c1-3-5-6-7-10-25-15-20(28-19(25)27)8-11-24(12-9-20)17(26)16-13-22-18(21-4-2)23-14-16/h13-14H,3-12,15H2,1-2H3,(H,21,22,23)
• InChIKey: HLJUSGVLMXPBQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(ethylamino)pyrimidine-5-carbonyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(ethylamino)pyrimidine-5-carbonyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 15.322005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6942843
• LogD (pH = 7.4): 1.6943706
• Log P: 1.6943717
• 摩尔折射率: 108.8246 cm^3
• 极化性: 40.625988 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.63
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8