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

• ChemBase编号: 624897
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)Cc1cc2c(occ2)cc1
• Canonical SMILES: c1scc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C20H23N3OS/c1-3-19-12-22(11-18-13-25-14-21-18)8-16(1)10-23(19)9-15-2-4-20-17(7-15)5-6-24-20/h2,4-7,13-14,16,19H,1,3,8-12H2/t16-,19+/m0/s1
• InChIKey: SHCJHUBUXFZFKY-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-benzofuran-5-ylmethyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-benzofuran-5-ylmethyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1-benzofuran-5-ylmethyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2842875
• LogD (pH = 7.4): 2.2319777
• Log P: 2.9557095
• 摩尔折射率: 100.6121 cm^3
• 极化性: 40.245316 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.68
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4