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

• ChemBase编号: 347843
• 分子式: C18H20ClN3O2S
• 平均质量: 377.8883
• 单一同位素质量: 377.09647558
• SMILES: N1(C(=O)c2cc(c(cc2)O)Cl)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H20ClN3O2S/c19-16-5-13(2-4-17(16)23)18(24)22-7-12-1-3-15(22)9-21(6-12)8-14-10-25-11-20-14/h2,4-5,10-12,15,23H,1,3,6-9H2/t12-,15+/m0/s1
• InChIKey: CUAHCAJVBODSBF-SWLSCSKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.14742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2233888
• LogD (pH = 7.4): 1.8137896
• Log P: 1.9651568
• 摩尔折射率: 98.8858 cm^3
• 极化性: 37.872578 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.43
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3