15-methyl-12-[4-(propan-2-yl)piperazine-1-carbonyl]-9-(thiophen-3-yl)-8-thia-1-azatricyclo[9.4.0.02,7]pentadeca-2(7),3,5,11,14-pentaen-13-one

• ChemBase编号: 409671
• 分子式: C26H29N3O2S2
• 平均质量: 479.65736
• 单一同位素质量: 479.17011918
• SMILES: c1(c2n(c(cc1=O)C)c1c(SC(C2)c2cscc2)cccc1)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1c(=O)cc(n2c1CC(Sc1c2cccc1)c1ccsc1)C)C
• InChI: InChI=1S/C26H29N3O2S2/c1-17(2)27-9-11-28(12-10-27)26(31)25-21-15-24(19-8-13-32-16-19)33-23-7-5-4-6-20(23)29(21)18(3)14-22(25)30/h4-8,13-14,16-17,24H,9-12,15H2,1-3H3
• InChIKey: GBCNSTPXGDNFCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 15-methyl-12-[4-(propan-2-yl)piperazine-1-carbonyl]-9-(thiophen-3-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• IUPAC传统名: 12-(4-isopropylpiperazine-1-carbonyl)-15-methyl-9-(thiophen-3-yl)-8-thia-1-azatricyclo[9.4.0.0^2,^7]pentadeca-2(7),3,5,11,14-pentaen-13-one
• 别名: 8-[(4-isopropyl-1-piperazinyl)carbonyl]-11-methyl-6-(3-thienyl)-6,7-dihydro-9H-pyrido[2,1-d][1,5]benzothiazepin-9-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7683713
• LogD (pH = 7.4): 4.0520616
• Log P: 4.167857
• 摩尔折射率: 140.3489 cm^3
• 极化性: 52.35195 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.38
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2