8-[3-(dimethylamino)benzoyl]-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 580916
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)c2cccc(c2)N(C)C)CCC1=O)C
• InChI: InChI=1S/C22H34N4O2/c1-23(2)13-14-25-16-22(11-9-20(25)27)10-6-12-26(17-22)21(28)18-7-5-8-19(15-18)24(3)4/h5,7-8,15H,6,9-14,16-17H2,1-4H3
• InChIKey: DQVYRNJVDRFTMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(dimethylamino)benzoyl]-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[3-(dimethylamino)benzoyl]-2-[2-(dimethylamino)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[3-(dimethylamino)benzoyl]-2-[2-(dimethylamino)ethyl]-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): -1.4235983
• LogD (pH = 7.4): 0.33892182
• Log P: 1.4383774
• 摩尔折射率: 114.3856 cm^3
• 极化性: 43.19968 Å^3
• 极化表面积: 47.1 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: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.98
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5