8-{2-[4-(dimethylamino)phenyl]acetyl}-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 794693
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)Cc1ccc(N(C)C)cc1)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H29N3O2/c1-4-22-15-20(14-19(22)25)9-11-23(12-10-20)18(24)13-16-5-7-17(8-6-16)21(2)3/h5-8H,4,9-15H2,1-3H3
• InChIKey: MUFUDCHTTHQMNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[4-(dimethylamino)phenyl]acetyl}-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{2-[4-(dimethylamino)phenyl]acetyl}-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[4-(dimethylamino)phenyl]acetyl}-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0619196
• LogD (pH = 7.4): 1.1549058
• Log P: 1.1562301
• 摩尔折射率: 100.7195 cm^3
• 极化性: 38.205837 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.46
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4