(7S)-9-[2-(4-methanesulfonylpiperazin-1-yl)-2-oxoethyl]-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-2,8-dione

• ChemBase编号: 226157
• 分子式: C19H24N4O5S
• 平均质量: 420.48266
• 单一同位素质量: 420.14674089
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)N1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)S(=O)(=O)C)CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2
• InChI: InChI=1S/C19H24N4O5S/c1-29(27,28)21-11-9-20(10-12-21)17(24)13-23-15-6-3-2-5-14(15)18(25)22-8-4-7-16(22)19(23)26/h2-3,5-6,16H,4,7-13H2,1H3/t16-/m0/s1
• InChIKey: ZYTOVRAHOFJCCF-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (7S)-9-[2-(4-methanesulfonylpiperazin-1-yl)-2-oxoethyl]-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione
• IUPAC传统名: (7S)-9-[2-(4-methanesulfonylpiperazin-1-yl)-2-oxoethyl]-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-2,8-dione

登记号

• PubChem SID: 164282067
• PubChem CID: 71692127

理论计算性质

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 14.675711
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6204572
• LogD (pH = 7.4): -1.620457
• Log P: -1.6204569
• 摩尔折射率: 105.2584 cm^3
• 极化性: 40.92652 Å^3
• 极化表面积: 98.31 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds