1-(4-methoxyphenyl)-6,6-dimethyl-4-{spiro[2.4]heptane-1-carbonyl}piperazin-2-one

• ChemBase编号: 766519
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)C2C3(C2)CCCC3)CC(=O)N(C(C1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)C(=O)C1CC21CCCC2
• InChI: InChI=1S/C21H28N2O3/c1-20(2)14-22(19(25)17-12-21(17)10-4-5-11-21)13-18(24)23(20)15-6-8-16(26-3)9-7-15/h6-9,17H,4-5,10-14H2,1-3H3
• InChIKey: XVHUKAIVVKOMTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-{spiro[2.4]heptane-1-carbonyl}piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-{spiro[2.4]heptane-1-carbonyl}piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-(spiro[2.4]hept-1-ylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.263742
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3536422
• LogD (pH = 7.4): 2.3536444
• Log P: 2.3536444
• 摩尔折射率: 99.111 cm^3
• 极化性: 38.847717 Å^3
• 极化表面积: 49.85 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: 4.47
• LOG S: -3.74
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2