5-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 657930
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: N1(C(=O)c2cnc(C#N)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C20H21N5O/c21-8-18-5-4-17(10-23-18)20(26)25-13-16-3-6-19(25)14-24(12-16)11-15-2-1-7-22-9-15/h1-2,4-5,7,9-10,16,19H,3,6,11-14H2/t16-,19+/m0/s1
• InChIKey: XOFWUFYOMMJNAK-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[(1S*,5R*)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9064605
• LogD (pH = 7.4): 0.78157896
• Log P: 1.2195188
• 摩尔折射率: 98.4497 cm^3
• 极化性: 37.59503 Å^3
• 极化表面积: 73.12 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: 5
• 质子供体: 0
• Log P: -0.03
• LOG S: -1.98
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 3