3-ethyl-8-[3-(morpholin-4-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 468416
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1cc(N3CCOCC3)ccc1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C20H27N3O4/c1-2-21-15-20(27-19(21)25)6-8-23(9-7-20)18(24)16-4-3-5-17(14-16)22-10-12-26-13-11-22/h3-5,14H,2,6-13,15H2,1H3
• InChIKey: DRNWMCZIDNDUQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[3-(morpholin-4-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[3-(morpholin-4-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-(3-morpholin-4-ylbenzoyl)-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): 1.1428226
• LogD (pH = 7.4): 1.1428249
• Log P: 1.142825
• 摩尔折射率: 102.448 cm^3
• 极化性: 38.68845 Å^3
• 极化表面积: 62.32 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: 4
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.31
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3