5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2,4-diol

• ChemBase编号: 471996
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)c2c(cc(nc2)O)O)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnc(cc1O)O
• InChI: InChI=1S/C21H25N3O4/c1-28-17-6-3-14(4-7-17)10-23-11-15-2-5-16(13-23)24(12-15)21(27)18-9-22-20(26)8-19(18)25/h3-4,6-9,15-16H,2,5,10-13H2,1H3,(H2,22,25,26)/t15-,16+/m0/s1
• InChIKey: ZVLPXLNVXOLQOP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2,4-diol
• IUPAC传统名: 5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2,4-diol
• 别名: 5-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyridine-2,4-diol

理论计算性质

JChem

• LogD (pH = 7.4): 1.9332945
• Log P: 2.292248
• 摩尔折射率: 105.9955 cm^3
• 极化性: 40.40369 Å^3
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.887528
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.18422541

Provided by Chembridge

• Log P: -0.89
• LOG S: -2.54
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 2