(1S,9S)-11-({5-hydroxy-1-methyl-4-oxo-6-[(4-phenylpiperidin-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: 228072
• 分子式: C30H36N4O3
• 平均质量: 500.63184
• 单一同位素质量: 500.27874103
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=c1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)n(c(c1O)CN1CCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C30H36N4O3/c1-31-25(19-33-16-21-14-24(18-33)26-8-5-9-29(36)34(26)17-21)15-28(35)30(37)27(31)20-32-12-10-23(11-13-32)22-6-3-2-4-7-22/h2-9,15,21,23-24,37H,10-14,16-20H2,1H3
• InChIKey: KBOBXMLETVQISR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-({5-hydroxy-1-methyl-4-oxo-6-[(4-phenylpiperidin-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,9S)-11-({5-hydroxy-1-methyl-4-oxo-6-[(4-phenylpiperidin-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: 164283982
• PubChem CID: 71755189

理论计算性质

• Acid pKa: 11.49628
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0751753
• LogD (pH = 7.4): 1.2725562
• Log P: 2.322008
• 摩尔折射率: 152.0782 cm^3
• 极化性: 55.93172 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds