(1S,9R)-11-({5-hydroxy-1-methyl-4-oxo-6-[(3-phenylpyrrolidin-1-yl)methyl]-1,4-dihydropyridin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 227964
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CC(CC1)c1ccccc1
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n(c(c1O)CN1CCC(C1)c1ccccc1)C
• InChI: InChI=1S/C29H34N4O3/c1-30-24(18-32-14-20-12-23(17-32)25-8-5-9-28(35)33(25)15-20)13-27(34)29(36)26(30)19-31-11-10-22(16-31)21-6-3-2-4-7-21/h2-9,13,20,22-23,36H,10-12,14-19H2,1H3
• InChIKey: VPEVQZDQRBMPRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-({5-hydroxy-1-methyl-4-oxo-6-[(3-phenylpyrrolidin-1-yl)methyl]-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-1-methyl-4-oxo-6-[(3-phenylpyrrolidin-1-yl)methyl]pyridin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164283874
• PubChem CID: 71755084

理论计算性质

• Acid pKa: 11.517633
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8972752
• LogD (pH = 7.4): 0.5296543
• Log P: 1.955393
• 摩尔折射率: 147.4002 cm^3
• 极化性: 54.088528 Å^3
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds