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

• ChemBase编号: 533473
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(C(=O)c2n(ccc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Cn1cccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C19H24N4O/c1-21-10-4-6-18(21)19(24)23-12-15-7-8-17(23)14-22(11-15)13-16-5-2-3-9-20-16/h2-6,9-10,15,17H,7-8,11-14H2,1H3/t15-,17+/m0/s1
• InChIKey: XVHJZIAKGZBCED-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.2144129
• LogD (pH = 7.4): 1.2824775
• Log P: 1.5002779
• 摩尔折射率: 94.2678 cm^3
• 极化性: 36.127155 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: -0.24
• LOG S: -1.37
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3