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

• ChemBase编号: 687233
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(O)ccc1)Cc1ncsc1
• Canonical SMILES: Oc1cccc(c1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H21N3O2S/c22-17-3-1-2-13(6-17)7-20-8-14-4-5-16(10-20)21(18(14)23)9-15-11-24-12-19-15/h1-3,6,11-12,14,16,22H,4-5,7-10H2/t14-,16+/m0/s1
• InChIKey: VFCJGPIWSCQHSO-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.424955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2266641
• LogD (pH = 7.4): 1.4329756
• Log P: 1.6778183
• 摩尔折射率: 93.4251 cm^3
• 极化性: 36.158955 Å^3
• 极化表面积: 56.67 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: 0.76
• LOG S: -1.77
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4