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

• ChemBase编号: 850361
• 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(=O)Cc3cc(O)ccc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H21N3O3S/c23-17-3-1-2-13(6-17)7-18(24)21-8-14-4-5-16(10-21)22(19(14)25)9-15-11-26-12-20-15/h1-3,6,11-12,14,16,23H,4-5,7-10H2/t14-,16+/m0/s1
• InChIKey: GQDBNFYHJRBHRX-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(3-hydroxyphenyl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(3-hydroxyphenyl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-hydroxyphenyl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.438061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1700524
• LogD (pH = 7.4): 1.1663069
• Log P: 1.1702459
• 摩尔折射率: 97.8056 cm^3
• 极化性: 37.71883 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.93
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4