1,9-dimethyl-4-[4-(4-methylphenyl)-4-oxobutyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 585841
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C12(N(CCN(C1)CCCC(=O)c1ccc(cc1)C)C)CCN(C(=O)CC2)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)CCCN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C22H33N3O2/c1-18-6-8-19(9-7-18)20(26)5-4-13-25-16-15-24(3)22(17-25)11-10-21(27)23(2)14-12-22/h6-9H,4-5,10-17H2,1-3H3
• InChIKey: XDGOSNYIWFDHOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[4-(4-methylphenyl)-4-oxobutyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-[4-(4-methylphenyl)-4-oxobutyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[4-(4-methylphenyl)-4-oxobutyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 16.485617
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0834653
• LogD (pH = 7.4): 0.6620306
• Log P: 1.8246441
• 摩尔折射率: 110.0463 cm^3
• 极化性: 42.57581 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: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.42
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5