3-(2-methyl-2-phenylpropanoyl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 774723
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C(=O)(N1CCC2(CC1)CCC(=O)NCC2)C(c1ccccc1)(C)C
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C20H28N2O2/c1-19(2,16-6-4-3-5-7-16)18(24)22-14-11-20(12-15-22)9-8-17(23)21-13-10-20/h3-7H,8-15H2,1-2H3,(H,21,23)
• InChIKey: MGLDXWRKWZKHHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-2-phenylpropanoyl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-(2-methyl-2-phenylpropanoyl)-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-(2-methyl-2-phenylpropanoyl)-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.643267
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2999325
• LogD (pH = 7.4): 2.2999327
• Log P: 2.2999327
• 摩尔折射率: 95.0771 cm^3
• 极化性: 37.066074 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.88
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2