(1S,5R)-3-(pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 356119
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: N1(C(=O)NCc2sccc2)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)NCc1cccs1
• InChI: InChI=1S/C17H21N5OS/c23-17(20-9-15-3-1-8-24-15)22-11-13-4-5-14(22)12-21(10-13)16-18-6-2-7-19-16/h1-3,6-8,13-14H,4-5,9-12H2,(H,20,23)/t13-,14+/m0/s1
• InChIKey: RLBAABFTEUSGGL-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-(pyrimidin-2-yl)-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-(2-pyrimidinyl)-N-(2-thienylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.614868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0059962
• LogD (pH = 7.4): 2.0081232
• Log P: 2.0081503
• 摩尔折射率: 94.3155 cm^3
• 极化性: 35.414356 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 2.37
• LOG S: -3.73
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3