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

• ChemBase编号: 792427
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Cc1ccc(N(C)C)cc1)CCC2)CC1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CC1CC1)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C23H33N3O2/c1-24(2)20-8-6-18(7-9-20)14-22(28)25-13-3-11-23(16-25)12-10-21(27)26(17-23)15-19-4-5-19/h6-9,19H,3-5,10-17H2,1-2H3
• InChIKey: JQUHRAKRZJNQEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-{2-[4-(dimethylamino)phenyl]acetyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-{2-[4-(dimethylamino)phenyl]acetyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-{[4-(dimethylamino)phenyl]acetyl}-2,8-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): 2.0861647
• LogD (pH = 7.4): 2.1791513
• Log P: 2.1804755
• 摩尔折射率: 112.3599 cm^3
• 极化性: 43.001877 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.36
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5