(1S,9R)-11-({5-hydroxy-6-[(4-methanesulfonylpiperazin-1-yl)methyl]-1-methyl-4-oxo-1,4-dihydropyridin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 227825
• 分子式: C24H33N5O5S
• 平均质量: 503.61432
• 单一同位素质量: 503.22024018
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n(c(c1O)CN1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C24H33N5O5S/c1-25-19(15-27-12-17-10-18(14-27)20-4-3-5-23(31)29(20)13-17)11-22(30)24(32)21(25)16-26-6-8-28(9-7-26)35(2,33)34/h3-5,11,17-18,32H,6-10,12-16H2,1-2H3
• InChIKey: WLIWZNNCNYPKJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-({5-hydroxy-6-[(4-methanesulfonylpiperazin-1-yl)methyl]-1-methyl-4-oxo-1,4-dihydropyridin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-({5-hydroxy-6-[(4-methanesulfonylpiperazin-1-yl)methyl]-1-methyl-4-oxopyridin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164283735
• PubChem CID: 71754943

理论计算性质

• Acid pKa: 11.217671
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.831979
• LogD (pH = 7.4): -2.015002
• Log P: -1.3801286
• 摩尔折射率: 139.2149 cm^3
• 极化性: 51.782772 Å^3
• 极化表面积: 104.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds