8-{2-[4-(dimethylamino)phenyl]acetyl}-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 439983
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)Cc2ccc(cc2)N(C)C)CCC1=O
• InChI: InChI=1S/C22H33N3O3/c1-23(2)19-7-5-18(6-8-19)15-21(27)24-12-4-10-22(16-24)11-9-20(26)25(17-22)13-14-28-3/h5-8H,4,9-17H2,1-3H3
• InChIKey: KNYZWLJOBLVHEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[4-(dimethylamino)phenyl]acetyl}-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-{2-[4-(dimethylamino)phenyl]acetyl}-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-{[4-(dimethylamino)phenyl]acetyl}-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2586123
• LogD (pH = 7.4): 1.3515985
• Log P: 1.3529228
• 摩尔折射率: 111.4614 cm^3
• 极化性: 42.585133 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.64
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6