5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 706485
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(=O)c2cnc(C#N)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C22H24N4O2/c1-28-21-8-3-16(4-9-21)12-25-13-17-2-7-20(15-25)26(14-17)22(27)18-5-6-19(10-23)24-11-18/h3-6,8-9,11,17,20H,2,7,12-15H2,1H3/t17-,20+/m0/s1
• InChIKey: FHBOGBYWGNBBDD-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.0915132
• LogD (pH = 7.4): 1.6586456
• Log P: 2.2795198
• 摩尔折射率: 107.0698 cm^3
• 极化性: 41.010986 Å^3
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.39
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 4