15-methyl-13-oxo-N-[3-(pyridin-4-yl)propyl]-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: 682896
• 分子式: C27H25N3O2S2
• 平均质量: 487.6363
• 单一同位素质量: 487.13881906
• SMILES: c12n(c(cc(=O)c1C(=O)NCCCc1ccncc1)C)c1c(SC(C2)c2cscc2)cccc1
• Canonical SMILES: Cc1cc(=O)c(c2n1c1ccccc1SC(C2)c1ccsc1)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C27H25N3O2S2/c1-18-15-23(31)26(27(32)29-11-4-5-19-8-12-28-13-9-19)22-16-25(20-10-14-33-17-20)34-24-7-3-2-6-21(24)30(18)22/h2-3,6-10,12-15,17,25H,4-5,11,16H2,1H3,(H,29,32)
• InChIKey: NJIOUVPKHWFPND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 15-methyl-13-oxo-N-[3-(pyridin-4-yl)propyl]-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-13-oxo-N-[3-(pyridin-4-yl)propyl]-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-9-oxo-N-[3-(4-pyridinyl)propyl]-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: 14.975564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4470086
• LogD (pH = 7.4): 4.561966
• Log P: 4.5637093
• 摩尔折射率: 142.0464 cm^3
• 极化性: 52.881695 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -7.5
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6