(1S,5R)-3-(naphthalen-2-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 792693
• 分子式: C22H23N3OS
• 平均质量: 377.50252
• 单一同位素质量: 377.15618337
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc2c(cc1)cccc2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H23N3OS/c26-22-19-7-8-21(25(22)12-20-14-27-15-23-20)13-24(11-19)10-16-5-6-17-3-1-2-4-18(17)9-16/h1-6,9,14-15,19,21H,7-8,10-13H2/t19-,21+/m0/s1
• InChIKey: VKCMRUQJJTXDQA-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(naphthalen-2-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(naphthalen-2-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-naphthylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3813585
• LogD (pH = 7.4): 2.1512172
• Log P: 3.1265268
• 摩尔折射率: 107.8944 cm^3
• 极化性: 43.057182 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.28
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4