1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 615917
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: N1(C(=O)Cc2nc(sc2)c2ccccc2)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H23N3O2S/c1-14(24)22-10-15-7-8-18(12-22)23(11-15)19(25)9-17-13-26-20(21-17)16-5-3-2-4-6-16/h2-6,13,15,18H,7-12H2,1H3/t15-,18+/m0/s1
• InChIKey: CVLUFDHQPVBYBY-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(2-phenyl-1,3-thiazol-4-yl)acetyl]-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): 1.9647677
• LogD (pH = 7.4): 1.9649152
• Log P: 1.9649171
• 摩尔折射率: 111.0619 cm^3
• 极化性: 39.596146 Å^3
• 极化表面积: 53.51 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: 2.56
• LOG S: -4.08
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3