4-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]oxane-4-carbonitrile

• ChemBase编号: 787052
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)C2(C#N)CCOCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C20H26N4O2/c21-15-20(5-9-26-10-6-20)19(25)24-13-17-1-2-18(24)14-23(12-17)11-16-3-7-22-8-4-16/h3-4,7-8,17-18H,1-2,5-6,9-14H2/t17-,18+/m0/s1
• InChIKey: DASKFJSYCGEKIY-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6312804
• LogD (pH = 7.4): 0.08049482
• Log P: 0.5677318
• 摩尔折射率: 98.5347 cm^3
• 极化性: 38.140034 Å^3
• 极化表面积: 69.46 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: 0.13
• LOG S: -2.17
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 3