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

• ChemBase编号: 826546
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: N1(C(=O)C2(C#N)CCOCC2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C18H24N4O2S/c19-12-18(3-5-24-6-4-18)17(23)22-8-14-1-2-16(22)10-21(7-14)9-15-11-25-13-20-15/h11,13-14,16H,1-10H2/t14-,16+/m0/s1
• InChIKey: AOYXPCADYKFSQD-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]oxane-4-carbonitrile
• IUPAC传统名: 4-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]oxane-4-carbonitrile
• 别名: 4-{[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-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): -0.43231148
• LogD (pH = 7.4): 0.48350167
• Log P: 0.52566886
• 摩尔折射率: 95.3778 cm^3
• 极化性: 36.856945 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: -0.16
• LOG S: -3.27
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 3