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

• ChemBase编号: 700773
• 分子式: C18H21N3O2S2
• 平均质量: 375.50824
• 单一同位素质量: 375.10751893
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(sc1)C(=O)C)Cc1ncsc1
• Canonical SMILES: CC(=O)c1scc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H21N3O2S2/c1-12(22)17-4-13(9-25-17)5-20-6-14-2-3-16(8-20)21(18(14)23)7-15-10-24-11-19-15/h4,9-11,14,16H,2-3,5-8H2,1H3/t14-,16+/m0/s1
• InChIKey: OCMYMZJWMFNBKH-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-acetylthiophen-3-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(5-acetylthiophen-3-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-acetyl-3-thienyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.913759
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5001534
• LogD (pH = 7.4): 1.5471984
• Log P: 1.607579
• 摩尔折射率: 98.7369 cm^3
• 极化性: 37.99664 Å^3
• 极化表面积: 53.51 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: 4
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.39
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5