(1S,5R)-3-(5-chlorothiophene-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 670770
• 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)c3sc(cc3)Cl)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: Clc1ccc(s1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C18H18ClN3O2S/c19-16-7-6-15(25-16)18(24)21-9-12-4-5-14(11-21)22(17(12)23)10-13-3-1-2-8-20-13/h1-3,6-8,12,14H,4-5,9-11H2/t12-,14+/m0/s1
• InChIKey: VKHXSJPHESNJPZ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-chlorothiophene-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-chlorothiophene-2-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-chloro-2-thienyl)carbonyl]-6-(pyridin-2-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): 2.28243
• LogD (pH = 7.4): 2.2998753
• Log P: 2.3001027
• 摩尔折射率: 95.2626 cm^3
• 极化性: 37.006912 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: 1.52
• LOG S: -1.94
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3