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

• ChemBase编号: 481017
• 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)NC)CC2)CC(CC)CC
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)c1cnc(nc1)NC)CC
• InChI: InChI=1S/C19H29N5O3/c1-4-14(5-2)12-24-13-19(27-18(24)26)6-8-23(9-7-19)16(25)15-10-21-17(20-3)22-11-15/h10-11,14H,4-9,12-13H2,1-3H3,(H,20,21,22)
• InChIKey: HOBHZJVIIFPCRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.818888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.257874
• LogD (pH = 7.4): 1.2579668
• Log P: 1.257968
• 摩尔折射率: 103.9466 cm^3
• 极化性: 38.792763 Å^3
• 极化表面积: 87.66 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: 1
• Log P: 1.15
• LOG S: -2.92
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6