(1S,5R)-6-(5-chlorothiophene-2-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 603099
• 分子式: C16H17ClN4OS
• 平均质量: 348.85038
• 单一同位素质量: 348.08115986
• SMILES: N1(C(=O)c2sc(cc2)Cl)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: Clc1ccc(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C16H17ClN4OS/c17-14-5-4-13(23-14)15(22)21-9-11-2-3-12(21)10-20(8-11)16-18-6-1-7-19-16/h1,4-7,11-12H,2-3,8-10H2/t11-,12+/m0/s1
• InChIKey: PRILBTIFMASDSH-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-chlorothiophene-2-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-chlorothiophene-2-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-chloro-2-thienyl)carbonyl]-3-(2-pyrimidinyl)-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): 3.0156076
• LogD (pH = 7.4): 3.0177348
• Log P: 3.017762
• 摩尔折射率: 90.7647 cm^3
• 极化性: 34.209854 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.34
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2