9-{2-[4-(dimethylamino)phenyl]acetyl}-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 326338
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1ccc(N(C)C)cc1)CC2)C(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C(C)C)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H33N3O2/c1-17(2)25-16-22(10-9-20(25)26)11-13-24(14-12-22)21(27)15-18-5-7-19(8-6-18)23(3)4/h5-8,17H,9-16H2,1-4H3
• InChIKey: YDAQTMHVMYINSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{2-[4-(dimethylamino)phenyl]acetyl}-2-(propan-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{2-[4-(dimethylamino)phenyl]acetyl}-2-isopropyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[4-(dimethylamino)phenyl]acetyl}-2-isopropyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9230633
• LogD (pH = 7.4): 2.0160494
• Log P: 2.0173738
• 摩尔折射率: 109.7393 cm^3
• 极化性: 41.888958 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: 2.63
• LOG S: -4.16
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4