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

• ChemBase编号: 546879
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cnc(nc1)NCC)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cnc(nc1)NCC)C
• InChI: InChI=1S/C19H29N5O3/c1-4-6-14(3)24-13-19(27-18(24)26)7-9-23(10-8-19)16(25)15-11-21-17(20-5-2)22-12-15/h11-12,14H,4-10,13H2,1-3H3,(H,20,21,22)
• InChIKey: HJXHZMMNUBZDLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.322005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.221722
• LogD (pH = 7.4): 1.2218083
• Log P: 1.2218094
• 摩尔折射率: 104.0414 cm^3
• 极化性: 38.792698 Å^3
• 极化表面积: 87.66 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.92
• 极化表面积: 87.66 Å^2