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

• ChemBase编号: 847581
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCc1ccccc1)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)CCc1ccccc1
• InChI: InChI=1S/C19H23N3OS/c23-19-16-6-7-18(22(19)11-17-13-24-14-20-17)12-21(10-16)9-8-15-4-2-1-3-5-15/h1-5,13-14,16,18H,6-12H2/t16-,18+/m0/s1
• InChIKey: TYNGFRZEHUCOFH-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-phenylethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-phenylethyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-phenylethyl)-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): -0.440273
• LogD (pH = 7.4): 1.3129488
• Log P: 2.4257114
• 摩尔折射率: 96.1992 cm^3
• 极化性: 37.30899 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.32
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5