4-{[(1-hydroxybutan-2-yl)(thiophen-2-ylmethyl)amino]methyl}-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase编号: 521284
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN(Cc1sccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1cc(=O)n2c3c1cccc3CCC2)Cc1cccs1)CO
• InChI: InChI=1S/C22H26N2O2S/c1-2-18(15-25)23(14-19-8-5-11-27-19)13-17-12-21(26)24-10-4-7-16-6-3-9-20(17)22(16)24/h3,5-6,8-9,11-12,18,25H,2,4,7,10,13-15H2,1H3
• InChIKey: FPPJKCUGWGXMOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1-hydroxybutan-2-yl)(thiophen-2-ylmethyl)amino]methyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC传统名: 4-{[(1-hydroxybutan-2-yl)(thiophen-2-ylmethyl)amino]methyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 7-{[[1-(hydroxymethyl)propyl](2-thienylmethyl)amino]methyl}-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

理论计算性质

JChem

• Acid pKa: 15.111892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.52291757
• LogD (pH = 7.4): 2.2234588
• Log P: 3.5593855
• 摩尔折射率: 110.8268 cm^3
• 极化性: 42.379707 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.83
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 7