3-ethyl-8-{[3-(morpholin-4-ylmethyl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 554231
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(CN3CCOCC3)ccc1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C21H31N3O3/c1-2-24-17-21(27-20(24)25)6-8-22(9-7-21)15-18-4-3-5-19(14-18)16-23-10-12-26-13-11-23/h3-5,14H,2,6-13,15-17H2,1H3
• InChIKey: SODLKSQRSXLOAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-{[3-(morpholin-4-ylmethyl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-{[3-(morpholin-4-ylmethyl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[3-(morpholin-4-ylmethyl)benzyl]-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): -2.3899152
• LogD (pH = 7.4): 0.41326052
• Log P: 1.6195822
• 摩尔折射率: 106.233 cm^3
• 极化性: 41.404346 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.18
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5