4-[15-methyl-9-(5-methylthiophen-2-yl)-13-oxo-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaene-12-carbonyl]piperazine-1-carbaldehyde

• ChemBase编号: 836551
• 分子式: C25H25N3O3S2
• 平均质量: 479.6143
• 单一同位素质量: 479.13373368
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2sc(cc2)C)cccc1)C(=O)N1CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1ccc(s1)C)C
• InChI: InChI=1S/C25H25N3O3S2/c1-16-13-20(30)24(25(31)27-11-9-26(15-29)10-12-27)19-14-23(22-8-7-17(2)32-22)33-21-6-4-3-5-18(21)28(16)19/h3-8,13,15,23H,9-12,14H2,1-2H3
• InChIKey: IBEFLYREHSTHAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[15-methyl-9-(5-methylthiophen-2-yl)-13-oxo-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carbonyl]piperazine-1-carbaldehyde
• IUPAC传统名: 4-[15-methyl-9-(5-methylthiophen-2-yl)-13-oxo-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaene-12-carbonyl]piperazine-1-carbaldehyde
• 别名: 4-{[11-methyl-6-(5-methyl-2-thienyl)-9-oxo-7,9-dihydro-6H-pyrido[2,1-d][1,5]benzothiazepin-8-yl]carbonyl}-1-piperazinecarbaldehyde

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3509696
• LogD (pH = 7.4): 3.35097
• Log P: 3.35097
• 摩尔折射率: 135.8796 cm^3
• 极化性: 50.132935 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.72
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2