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

• ChemBase编号: 639186
• 分子式: C18H18ClN3O2S
• 平均质量: 375.87242
• 单一同位素质量: 375.08082551
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(Cl)ccc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H18ClN3O2S/c19-14-3-1-2-12(6-14)17(23)21-7-13-4-5-16(9-21)22(18(13)24)8-15-10-25-11-20-15/h1-3,6,10-11,13,16H,4-5,7-9H2/t13-,16+/m0/s1
• InChIKey: KRXPCADNUWEKJQ-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-chlorobenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3-chlorobenzoyl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(3-chlorobenzoyl)-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): 2.0975468
• LogD (pH = 7.4): 2.0976887
• Log P: 2.0976903
• 摩尔折射率: 96.5781 cm^3
• 极化性: 36.952488 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: 0.87
• LOG S: -2.68
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3