2-ethyl-8-[3-(morpholin-4-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 706528
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1cc(N3CCOCC3)ccc1)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C21H29N3O3/c1-2-22-16-21(15-19(22)25)6-8-24(9-7-21)20(26)17-4-3-5-18(14-17)23-10-12-27-13-11-23/h3-5,14H,2,6-13,15-16H2,1H3
• InChIKey: XTQYFEVLSBYJNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[3-(morpholin-4-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-[3-(morpholin-4-yl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[3-(4-morpholinyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9575617
• LogD (pH = 7.4): 0.95756423
• Log P: 0.9575643
• 摩尔折射率: 105.7426 cm^3
• 极化性: 39.808304 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.37
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3