(1S,5R)-6-[6-(methoxymethyl)pyridine-2-carbonyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 445203
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(=O)c2nc(COC)ccc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: COCc1cccc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C19H24N4O2S/c1-25-11-15-3-2-4-18(21-15)19(24)23-8-14-5-6-17(23)10-22(7-14)9-16-12-26-13-20-16/h2-4,12-14,17H,5-11H2,1H3/t14-,17+/m0/s1
• InChIKey: LNOJSMQAIRSPID-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[6-(methoxymethyl)pyridine-2-carbonyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[6-(methoxymethyl)pyridine-2-carbonyl]-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[6-(methoxymethyl)-2-pyridinyl]carbonyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3287113
• LogD (pH = 7.4): 1.2372768
• Log P: 1.2786083
• 摩尔折射率: 100.6161 cm^3
• 极化性: 38.831703 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.98
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5