4-{2-methyl-2,8-diazaspiro[4.5]decane-3-carbonyl}-1-phenylpiperazin-2-one

• ChemBase编号: 508894
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)C2N(CC3(C2)CCNCC3)C)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: CN1CC2(CC1C(=O)N1CCN(C(=O)C1)c1ccccc1)CCNCC2
• InChI: InChI=1S/C20H28N4O2/c1-22-15-20(7-9-21-10-8-20)13-17(22)19(26)23-11-12-24(18(25)14-23)16-5-3-2-4-6-16/h2-6,17,21H,7-15H2,1H3
• InChIKey: NWICKJYRVYJMEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-2,8-diazaspiro[4.5]decane-3-carbonyl}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-{2-methyl-2,8-diazaspiro[4.5]decane-3-carbonyl}-1-phenylpiperazin-2-one
• 别名: 4-[(2-methyl-2,8-diazaspiro[4.5]dec-3-yl)carbonyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.300996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.5845737
• LogD (pH = 7.4): -3.342493
• Log P: 0.13417181
• 摩尔折射率: 100.5833 cm^3
• 极化性: 39.381733 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.4
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2