(1R,5R)-N-[2-(methylsulfanyl)phenyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 530870
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: N1(C(=O)Nc2c(SC)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccccc1SC
• InChI: InChI=1S/C18H27N3OS/c1-3-10-20-11-14-8-9-15(20)13-21(12-14)18(22)19-16-6-4-5-7-17(16)23-2/h4-7,14-15H,3,8-13H2,1-2H3,(H,19,22)/t14-,15-/m1/s1
• InChIKey: XLBCCKLBSCQTIT-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N-[2-(methylsulfanyl)phenyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N-[2-(methylsulfanyl)phenyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N-[2-(methylthio)phenyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.451418
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.033946607
• LogD (pH = 7.4): 1.6132326
• Log P: 3.249516
• 摩尔折射率: 99.2941 cm^3
• 极化性: 37.875904 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.13
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4