(1S,9R)-11-{[6-({4-[(3-chlorophenyl)methyl]piperazin-1-yl}methyl)-5-hydroxy-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: 227885
• 分子式: C30H36ClN5O3
• 平均质量: 550.09154
• 单一同位素质量: 549.25066772
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)Cc1n(C)c(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)cc(=O)c1O
• InChI: InChI=1S/C30H36ClN5O3/c1-32-25(19-35-16-22-12-23(18-35)26-6-3-7-29(38)36(26)17-22)14-28(37)30(39)27(32)20-34-10-8-33(9-11-34)15-21-4-2-5-24(31)13-21/h2-7,13-14,22-23,39H,8-12,15-20H2,1H3
• InChIKey: LAFUCBJSKQCBBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{[6-({4-[(3-chlorophenyl)methyl]piperazin-1-yl}methyl)-5-hydroxy-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-{[6-({4-[(3-chlorophenyl)methyl]piperazin-1-yl}methyl)-5-hydroxy-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: 164283795
• PubChem CID: 71755003

理论计算性质

• Acid pKa: 11.412905
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3516656
• LogD (pH = 7.4): 1.5149829
• Log P: 2.226456
• 摩尔折射率: 160.7601 cm^3
• 极化性: 59.397007 Å^3
• 极化表面积: 70.57 Å^2
• 可自由旋转的化学键: 6
• 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