(1S,5R)-6-(1-methyl-1H-pyrazole-3-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 525565
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccncc2)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C18H23N5O/c1-21-9-6-17(20-21)18(24)23-12-15-2-3-16(23)13-22(11-15)10-14-4-7-19-8-5-14/h4-9,15-16H,2-3,10-13H2,1H3/t15-,16+/m0/s1
• InChIKey: LMJSTYSJJPDYFE-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-methyl-1H-pyrazole-3-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-methylpyrazole-3-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-3-(4-pyridinylmethyl)-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): -1.3598878
• LogD (pH = 7.4): 0.39132476
• Log P: 1.008955
• 摩尔折射率: 103.7884 cm^3
• 极化性: 35.236153 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: -1.11
• LOG S: -0.64
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3