3-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 601717
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4ncsc4)C[C@@H](C2)CC3)noc2c1CCCC2
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C19H24N4O2S/c24-19(18-16-3-1-2-4-17(16)25-21-18)23-8-13-5-6-15(23)10-22(7-13)9-14-11-26-12-20-14/h11-13,15H,1-10H2/t13-,15+/m0/s1
• InChIKey: KCWSXDONEKYRPC-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 3-{[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-4,5,6,7-tetrahydro-1,2-benzisoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2787097
• LogD (pH = 7.4): 2.0885575
• Log P: 2.1199253
• 摩尔折射率: 100.6838 cm^3
• 极化性: 37.859287 Å^3
• 极化表面积: 62.47 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: 0.4
• LOG S: -2.26
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3