3-[2-(dimethylamino)ethyl]-8-[2-(2-methoxyphenyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 745075
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Cc1c(OC)cccc1)CC2)CCN(C)C
• Canonical SMILES: COc1ccccc1CC(=O)N1CCC2(CC1)OC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C20H29N3O4/c1-21(2)12-13-23-15-20(27-19(23)25)8-10-22(11-9-20)18(24)14-16-6-4-5-7-17(16)26-3/h4-7H,8-15H2,1-3H3
• InChIKey: WMGCYTYSWJPLGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-[2-(2-methoxyphenyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-[2-(2-methoxyphenyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-[(2-methoxyphenyl)acetyl]-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): -2.1142476
• LogD (pH = 7.4): -0.3584155
• Log P: 0.73761225
• 摩尔折射率: 102.73 cm^3
• 极化性: 39.98063 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.43
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6