2-{9-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide

• ChemBase编号: 825161
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(c(cc1)OC)C)C)CC2)CC(=O)N
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCC2(CC1)CCC(=O)N(C2)CC(=O)N
• InChI: InChI=1S/C21H31N3O3/c1-15-16(2)18(27-3)5-4-17(15)12-23-10-8-21(9-11-23)7-6-20(26)24(14-21)13-19(22)25/h4-5H,6-14H2,1-3H3,(H2,22,25)
• InChIKey: MONPYIZELBZOOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• IUPAC传统名: 2-{9-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• 别名: 2-[9-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.152122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9170238
• LogD (pH = 7.4): -0.38321128
• Log P: 1.3393981
• 摩尔折射率: 106.2152 cm^3
• 极化性: 40.96004 Å^3
• 极化表面积: 75.87 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.32
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5