(1R,5R)-6-[(5-chlorothiophen-2-yl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 352010
• 分子式: C18H20ClN3OS
• 平均质量: 361.8889
• 单一同位素质量: 361.10156096
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(Cc3sc(cc3)Cl)C[C@H](C1)CC2
• Canonical SMILES: Clc1ccc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C18H20ClN3OS/c19-17-6-5-16(24-17)12-21-9-13-3-4-15(21)11-22(10-13)18(23)14-2-1-7-20-8-14/h1-2,5-8,13,15H,3-4,9-12H2/t13-,15-/m1/s1
• InChIKey: BZWIYFOTYMLHNO-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(5-chlorothiophen-2-yl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(5-chlorothiophen-2-yl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(5-chloro-2-thienyl)methyl]-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2198522
• LogD (pH = 7.4): 2.6837559
• Log P: 2.8781667
• 摩尔折射率: 96.1116 cm^3
• 极化性: 37.253426 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.78
• LOG S: -3.36
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3