8-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 598873
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCn1c(=O)cccc1)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)CCn1ccccc1=O)C
• InChI: InChI=1S/C20H29N3O4/c1-3-6-16(2)23-15-20(27-19(23)26)9-13-22(14-10-20)18(25)8-12-21-11-5-4-7-17(21)24/h4-5,7,11,16H,3,6,8-10,12-15H2,1-2H3
• InChIKey: NZHOQFBOLJFOAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[3-(2-oxopyridin-1-yl)propanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[3-(2-oxopyridin-1(2H)-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9616528
• LogD (pH = 7.4): 0.96165293
• Log P: 0.96165293
• 摩尔折射率: 102.9005 cm^3
• 极化性: 39.25165 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.48
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 6