15-methyl-N-[(1-methylpiperidin-3-yl)methyl]-13-oxo-9-(thiophen-3-yl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide

• ChemBase编号: 544136
• 分子式: C26H29N3O2S2
• 平均质量: 479.65736
• 单一同位素质量: 479.17011918
• SMILES: c12n(c(cc(=O)c1C(=O)NCC1CN(CCC1)C)C)c1c(SC(C2)c2cscc2)cccc1
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1ccsc1)C
• InChI: InChI=1S/C26H29N3O2S2/c1-17-12-22(30)25(26(31)27-14-18-6-5-10-28(2)15-18)21-13-24(19-9-11-32-16-19)33-23-8-4-3-7-20(23)29(17)21/h3-4,7-9,11-12,16,18,24H,5-6,10,13-15H2,1-2H3,(H,27,31)
• InChIKey: LSNPKBWELAYNGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 15-methyl-N-[(1-methylpiperidin-3-yl)methyl]-13-oxo-9-(thiophen-3-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• IUPAC传统名: 15-methyl-N-[(1-methylpiperidin-3-yl)methyl]-13-oxo-9-(thiophen-3-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carboxamide
• 别名: 11-methyl-N-[(1-methyl-3-piperidinyl)methyl]-9-oxo-6-(3-thienyl)-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepine-8-carboxamide

理论计算性质

JChem

• Acid pKa: 15.205579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.154477
• LogD (pH = 7.4): 2.927268
• Log P: 3.8526423
• 摩尔折射率: 140.405 cm^3
• 极化性: 52.35195 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: 3.2
• LOG S: -5.87
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4