N-[4-({8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)phenyl]acetamide

• ChemBase编号: 526580
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1ccc(NC(=O)C)cc1)CCC2)C1CC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C21H29N3O2/c1-16(25)22-18-5-3-17(4-6-18)13-23-12-2-10-21(14-23)11-9-20(26)24(15-21)19-7-8-19/h3-6,19H,2,7-15H2,1H3,(H,22,25)
• InChIKey: MRKFMRJBMZPIHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)phenyl]acetamide
• 别名: N-{4-[(8-cyclopropyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)methyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3605918
• LogD (pH = 7.4): 0.34741494
• Log P: 1.6583683
• 摩尔折射率: 103.683 cm^3
• 极化性: 39.69198 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.91
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4