4-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]oxane-4-carbonitrile

• ChemBase编号: 435240
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(=O)C2(C#N)CCOCC2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H27N5O2/c1-14-17(22-13-21-14)11-23-8-15-2-3-16(10-23)24(9-15)18(25)19(12-20)4-6-26-7-5-19/h13,15-16H,2-11H2,1H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: SKSBQMOAZFCANG-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.055654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2597837
• LogD (pH = 7.4): -0.58953136
• Log P: -0.28169453
• 摩尔折射率: 98.1154 cm^3
• 极化性: 37.638638 Å^3
• 极化表面积: 85.25 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: -0.3
• LOG S: -3.12
• 极化表面积: 85.25 Å^2