(1S,5R)-3-benzoyl-6-(1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 767910
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: N1(C(=O)c2[nH]ccc2)[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C19H21N3O2/c23-18(15-5-2-1-3-6-15)21-11-14-8-9-16(13-21)22(12-14)19(24)17-7-4-10-20-17/h1-7,10,14,16,20H,8-9,11-13H2/t14-,16+/m0/s1
• InChIKey: JOWOWZOVZCADMY-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzoyl-6-(1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzoyl-6-(1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzoyl-6-(1H-pyrrol-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.752566
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7693977
• LogD (pH = 7.4): 1.7693977
• Log P: 1.769398
• 摩尔折射率: 92.3793 cm^3
• 极化性: 34.73594 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.36
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2