1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(thiophen-3-yl)propan-1-one

• ChemBase编号: 687028
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: N1([C@H]2CN(c3ncccn3)C[C@@H](C1)CC2)C(=O)CCc1cscc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)CCc1cscc1
• InChI: InChI=1S/C18H22N4OS/c23-17(5-3-14-6-9-24-13-14)22-11-15-2-4-16(22)12-21(10-15)18-19-7-1-8-20-18/h1,6-9,13,15-16H,2-5,10-12H2/t15-,16+/m0/s1
• InChIKey: IKSJVPGOCUXQHA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(thiophen-3-yl)propan-1-one
• 别名: (1S*,5R*)-3-(2-pyrimidinyl)-6-[3-(3-thienyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5378613
• LogD (pH = 7.4): 2.5399888
• Log P: 2.540016
• 摩尔折射率: 95.6683 cm^3
• 极化性: 36.101254 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 3.07
• LOG S: -4.32
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4