N-{[1-(hydroxymethyl)cyclopentyl]methyl}-2-{3-oxo-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide

• ChemBase编号: 649155
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)C(C(=O)NCC1(CO)CCCC1)C
• Canonical SMILES: OCC1(CCCC1)CNC(=O)C(n1c(=O)c2c3c1cccc3ccc2)C
• InChI: InChI=1S/C21H24N2O3/c1-14(19(25)22-12-21(13-24)10-2-3-11-21)23-17-9-5-7-15-6-4-8-16(18(15)17)20(23)26/h4-9,14,24H,2-3,10-13H2,1H3,(H,22,25)
• InChIKey: BDCBALPLZSTTIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide
• IUPAC传统名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide
• 别名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-2-(2-oxobenzo[cd]indol-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.875453
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.175853
• LogD (pH = 7.4): 2.175853
• Log P: 2.175853
• 摩尔折射率: 99.7138 cm^3
• 极化性: 39.63574 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -5.17
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5