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

• ChemBase编号: 721875
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(cc1)CCN
• Canonical SMILES: NCCc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C23H29N3O/c24-13-12-18-6-8-19(9-7-18)14-25-15-20-10-11-22(25)17-26(16-20)23(27)21-4-2-1-3-5-21/h1-9,20,22H,10-17,24H2/t20-,22-/m1/s1
• InChIKey: YRRCWZXTYVDPNN-IFMALSPDSA-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}phenyl)ethan-1-amine
• IUPAC传统名: 2-(4-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)ethanamine
• 别名: 2-(4-{[(1R*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.954016
• LogD (pH = 7.4): -0.4793045
• Log P: 2.8273468
• 摩尔折射率: 110.6423 cm^3
• 极化性: 42.712337 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.45
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5