(1S,5R)-N3,N3-dimethyl-N6-[3-(methylsulfanyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide

• ChemBase编号: 865843
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)Nc3cc(SC)ccc3)C[C@H](C1)CC2
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C18H26N4O2S/c1-20(2)18(24)21-10-13-7-8-15(12-21)22(11-13)17(23)19-14-5-4-6-16(9-14)25-3/h4-6,9,13,15H,7-8,10-12H2,1-3H3,(H,19,23)/t13-,15+/m0/s1
• InChIKey: KZNIAAHTNFQFHK-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N3,N3-dimethyl-N6-[3-(methylsulfanyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide
• IUPAC传统名: (1S,5R)-N3,N3-dimethyl-N6-[3-(methylsulfanyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide
• 别名: (1S*,5R*)-N~3~,N~3~-dimethyl-N~6~-[3-(methylthio)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3,6-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.166363
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7108861
• LogD (pH = 7.4): 1.7108859
• Log P: 1.7108866
• 摩尔折射率: 102.7628 cm^3
• 极化性: 38.69958 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.54
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2