3-[2-(dimethylamino)ethyl]-8-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 687706
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCN(C)C)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCN(C)C)C
• InChI: InChI=1S/C19H30N4O4/c1-14(2)11-15-12-16(27-20-15)17(24)22-7-5-19(6-8-22)13-23(18(25)26-19)10-9-21(3)4/h12,14H,5-11,13H2,1-4H3
• InChIKey: WCPNHIXMEVZJPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-[(3-isobutylisoxazol-5-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0887022
• LogD (pH = 7.4): -0.33286932
• Log P: 0.76315844
• 摩尔折射率: 101.9029 cm^3
• 极化性: 38.737312 Å^3
• 极化表面积: 79.12 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: 6
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.27
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 6