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

• ChemBase编号: 397977
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC2(OC(=O)N(C2)CCN(C)C)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C18H28N4O4/c1-4-5-14-12-15(19-26-14)16(23)21-8-6-18(7-9-21)13-22(17(24)25-18)11-10-20(2)3/h12H,4-11,13H2,1-3H3
• InChIKey: NBELDSHBYJQBQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.90935 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0196936
• LogD (pH = 7.4): -0.2638615
• Log P: 0.83216625
• 摩尔折射率: 97.5601 cm^3

Provided by Chembridge

• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.35