3-hydroxy-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one

• ChemBase编号: 385238
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CCO)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: OCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C19H28N2O2/c22-12-10-19(23)21-14-17-8-9-18(21)15-20(13-17)11-4-7-16-5-2-1-3-6-16/h1-3,5-6,17-18,22H,4,7-15H2/t17-,18+/m0/s1
• InChIKey: JZQDTECVPCMDOI-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC传统名: 3-hydroxy-1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• 别名: 3-oxo-3-[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.771103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5949596
• LogD (pH = 7.4): -0.13344453
• Log P: 1.7117372
• 摩尔折射率: 92.501 cm^3
• 极化性: 36.090065 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.47
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6