(1R,5R)-6-(2-methoxyethyl)-N-[2-(thiophen-2-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 607915
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: N1(C(=O)NCCc2sccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)NCCc1cccs1
• InChI: InChI=1S/C17H27N3O2S/c1-22-9-8-19-11-14-4-5-15(19)13-20(12-14)17(21)18-7-6-16-3-2-10-23-16/h2-3,10,14-15H,4-9,11-13H2,1H3,(H,18,21)/t14-,15-/m1/s1
• InChIKey: YWORCYOWXNDZBG-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-N-[2-(thiophen-2-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-N-[2-(thiophen-2-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-N-[2-(2-thienyl)ethyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.384335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1891019
• LogD (pH = 7.4): 0.5757944
• Log P: 1.6034403
• 摩尔折射率: 93.1156 cm^3
• 极化性: 36.038765 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.46
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6