2-[9-(4-methoxy-3-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetamide

• ChemBase编号: 329580
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(c(cc1)OC)C)CC2)CC(=O)N
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC(=O)N
• InChI: InChI=1S/C20H27N3O4/c1-14-11-15(3-4-16(14)27-2)19(26)22-9-7-20(8-10-22)6-5-18(25)23(13-20)12-17(21)24/h3-4,11H,5-10,12-13H2,1-2H3,(H2,21,24)
• InChIKey: GNLIPOHFYGNUTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.854775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1825721
• LogD (pH = 7.4): 0.1825724
• Log P: 0.18257241
• 摩尔折射率: 101.5031 cm^3
• 极化性: 38.7011 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.32
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4