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

• ChemBase编号: 594209
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: N1(C(=O)c2n(ccn2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Cn1ccnc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C18H23N5O/c1-21-9-8-20-17(21)18(24)23-11-14-5-6-16(23)13-22(10-14)12-15-4-2-3-7-19-15/h2-4,7-9,14,16H,5-6,10-13H2,1H3/t14-,16+/m0/s1
• InChIKey: YNJHBYDGPLMBPK-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8371758
• LogD (pH = 7.4): 0.5862427
• Log P: 0.7594675
• 摩尔折射率: 92.0635 cm^3
• 极化性: 35.244095 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: -0.1
• LOG S: -1.5
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3