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

• ChemBase编号: 382978
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: N1(C(=O)[C@@H]2CN(C3Cc4c(C3)cccc4)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3OS/c24-20-16-5-6-18(23(20)10-17-12-25-13-21-17)11-22(9-16)19-7-14-3-1-2-4-15(14)8-19/h1-4,12-13,16,18-19H,5-11H2/t16-,18+/m0/s1
• InChIKey: QJZDEEFDSGSQTE-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-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): -0.5375205
• LogD (pH = 7.4): 1.1507161
• Log P: 2.5253668
• 摩尔折射率: 99.179 cm^3
• 极化性: 38.343456 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.67
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3