2-(3-hydroxyphenyl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 779008
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)Cc3cc(O)ccc3)C[C@H](C1)CC2
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C21H23N3O3/c25-19-3-1-2-15(10-19)11-20(26)24-13-16-4-5-18(24)14-23(12-16)21(27)17-6-8-22-9-7-17/h1-3,6-10,16,18,25H,4-5,11-14H2/t16-,18+/m0/s1
• InChIKey: DLESGYTWSYTREV-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(3-hydroxyphenyl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: 3-{2-[(1S*,5R*)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.438061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2255406
• LogD (pH = 7.4): 1.2244673
• Log P: 1.2284404
• 摩尔折射率: 101.6184 cm^3
• 极化性: 38.79349 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.81
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3