2-(pyridin-3-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 437989
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: N1(C(=O)Cc2cnccc2)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)Cc1cccnc1
• InChI: InChI=1S/C18H21N5O/c24-17(9-14-3-1-6-19-10-14)23-12-15-4-5-16(23)13-22(11-15)18-20-7-2-8-21-18/h1-3,6-8,10,15-16H,4-5,9,11-13H2/t15-,16+/m0/s1
• InChIKey: AACPZRXHWUYZTN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(pyridin-3-yl)-1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-(3-pyridinylacetyl)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0141447
• LogD (pH = 7.4): 1.0961587
• Log P: 1.0973328
• 摩尔折射率: 91.8046 cm^3
• 极化性: 34.700474 Å^3
• 极化表面积: 62.22 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: 1.39
• LOG S: -1.45
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3