4-{2-[4-(dimethylamino)phenyl]acetyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 842965
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN(c1ccc(cc1)CC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C)C
• InChI: InChI=1S/C21H32N4O2/c1-22(2)18-7-5-17(6-8-18)15-20(27)25-14-13-24(4)21(16-25)10-9-19(26)23(3)12-11-21/h5-8H,9-16H2,1-4H3
• InChIKey: YCMQCTSIIILOGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(dimethylamino)phenyl]acetyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-{2-[4-(dimethylamino)phenyl]acetyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-{[4-(dimethylamino)phenyl]acetyl}-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7155354
• LogD (pH = 7.4): 0.116404556
• Log P: 0.7226044
• 摩尔折射率: 109.0707 cm^3
• 极化性: 41.57443 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.45
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 3