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

• ChemBase编号: 731817
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: C(=O)(c1c([nH]cc1)C)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1[nH]ccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C20H25N3O/c1-15-19(9-10-21-15)20(24)23-13-17-7-8-18(23)14-22(12-17)11-16-5-3-2-4-6-16/h2-6,9-10,17-18,21H,7-8,11-14H2,1H3/t17-,18+/m0/s1
• InChIKey: MDTHKXGBTTVTGI-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.012133
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.33203295
• LogD (pH = 7.4): 1.3737168
• Log P: 2.6923625
• 摩尔折射率: 97.3224 cm^3
• 极化性: 37.036858 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.94
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3