9-[4-(aminomethyl)benzoyl]-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 602497
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(cc1)CN)CC2)CCN(C)C
• Canonical SMILES: NCc1ccc(cc1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C21H32N4O2/c1-23(2)13-14-25-16-21(8-7-19(25)26)9-11-24(12-10-21)20(27)18-5-3-17(15-22)4-6-18/h3-6H,7-16,22H2,1-2H3
• InChIKey: JWLSDUPBAWFZLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[4-(aminomethyl)benzoyl]-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[4-(aminomethyl)benzoyl]-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[4-(aminomethyl)benzoyl]-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.529311
• LogD (pH = 7.4): -2.7426765
• Log P: 0.30019453
• 摩尔折射率: 108.5844 cm^3
• 极化性: 41.740658 Å^3
• 极化表面积: 69.88 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: 4
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.94
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 5