2-(4-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 758398
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C23H28N2O3/c26-12-13-28-22-10-7-18(8-11-22)14-24-15-19-6-9-21(24)17-25(16-19)23(27)20-4-2-1-3-5-20/h1-5,7-8,10-11,19,21,26H,6,9,12-17H2/t19-,21-/m1/s1
• InChIKey: VKSODNRSTVKWPN-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenoxy)ethanol
• 别名: 2-(4-{[(1R*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08841214
• LogD (pH = 7.4): 1.8536357
• Log P: 2.5651438
• 摩尔折射率: 110.1694 cm^3
• 极化性: 42.530895 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.31
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6