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

• ChemBase编号: 688923
• 分子式: C18H20ClN3OS
• 平均质量: 361.8889
• 单一同位素质量: 361.10156096
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(Cl)cc1)Cc1ncsc1
• Canonical SMILES: Clc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C18H20ClN3OS/c19-15-4-1-13(2-5-15)7-21-8-14-3-6-17(10-21)22(18(14)23)9-16-11-24-12-20-16/h1-2,4-5,11-12,14,17H,3,6-10H2/t14-,17+/m0/s1
• InChIKey: HVZFEENJQRRHJL-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-chlorophenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(4-chlorophenyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(4-chlorobenzyl)-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): 0.9538393
• LogD (pH = 7.4): 2.4923449
• Log P: 2.7410948
• 摩尔折射率: 96.249 cm^3
• 极化性: 37.423668 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.62
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4