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

• ChemBase编号: 417847
• 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)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1cnc(nc1)NC
• InChI: InChI=1S/C19H29N5O3/c1-3-4-5-6-9-24-14-19(27-18(24)26)7-10-23(11-8-19)16(25)15-12-21-17(20-2)22-13-15/h12-13H,3-11,14H2,1-2H3,(H,20,21,22)
• InChIKey: XGCLWVXDMCVLSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-[2-(methylamino)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-[2-(methylamino)pyrimidine-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-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): 1.3374698
• LogD (pH = 7.4): 1.3375626
• Log P: 1.3375638
• 摩尔折射率: 104.076 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.07
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 7