(1R,5R)-6-(2-methoxyethyl)-N-[4-(methylsulfanyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 665563
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(C(=O)Nc2ccc(SC)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccc(cc1)SC
• InChI: InChI=1S/C18H27N3O2S/c1-23-10-9-20-11-14-3-6-16(20)13-21(12-14)18(22)19-15-4-7-17(24-2)8-5-15/h4-5,7-8,14,16H,3,6,9-13H2,1-2H3,(H,19,22)/t14-,16-/m1/s1
• InChIKey: DKYZDEYABIACMT-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-N-[4-(methylsulfanyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-N-[4-(methylsulfanyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-N-[4-(methylthio)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.457295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46046618
• LogD (pH = 7.4): 1.3054967
• Log P: 2.3232102
• 摩尔折射率: 101.065 cm^3
• 极化性: 38.560997 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.23
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5