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

• ChemBase编号: 523097
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc2c(OCO2)cc1)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O3S/c23-19-14-2-3-16(22(19)8-15-10-26-11-20-15)9-21(7-14)6-13-1-4-17-18(5-13)25-12-24-17/h1,4-5,10-11,14,16H,2-3,6-9,12H2/t14-,16+/m0/s1
• InChIKey: DAQGJAFYVIADKE-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2H-1,3-benzodioxol-5-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2H-1,3-benzodioxol-5-ylmethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1,3-benzodioxol-5-ylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.17712139
• LogD (pH = 7.4): 1.4366834
• Log P: 1.7602836
• 摩尔折射率: 97.2111 cm^3
• 极化性: 38.04234 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.07
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 4