{1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropyl}methanol

• ChemBase编号: 602998
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: N1(C(=O)C2(CC2)CO)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: OCC1(CC1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C21H30N2O2/c24-16-21(10-11-21)20(25)23-14-18-8-9-19(23)15-22(13-18)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,18-19,24H,4,7-16H2/t18-,19+/m0/s1
• InChIKey: CILMAUUANHRQMV-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropyl}methanol
• IUPAC传统名: {1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropyl}methanol
• 别名: (1-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}cyclopropyl)methanol

理论计算性质

JChem

• Acid pKa: 14.911064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9086446
• LogD (pH = 7.4): 0.6261144
• Log P: 2.3470118
• 摩尔折射率: 99.7743 cm^3
• 极化性: 39.045086 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: 2.31
• LOG S: -3.67
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6