(1R,5S)-3-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 568044
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: C1(=O)[C@H]2CN(Cc3scc(c3)CN3CCCC3)C[C@@H](N1)CC2
• Canonical SMILES: O=C1N[C@H]2CC[C@@H]1CN(C2)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C17H25N3OS/c21-17-14-3-4-15(18-17)10-20(9-14)11-16-7-13(12-22-16)8-19-5-1-2-6-19/h7,12,14-15H,1-6,8-11H2,(H,18,21)/t14-,15+/m1/s1
• InChIKey: LSJPLPSGDRHWQW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-3-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-3-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.031541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.0628734
• LogD (pH = 7.4): -0.7299379
• Log P: 1.7087119
• 摩尔折射率: 90.2223 cm^3
• 极化性: 34.99009 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: 3
• 质子供体: 1
• Log P: 0.17
• LOG S: -2.98
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4