1-{5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 675123
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C19H26N2O2S/c1-13(22)17-7-8-18(24-17)19(23)21-11-15-5-6-16(12-21)20(10-15)9-14-3-2-4-14/h7-8,14-16H,2-6,9-12H2,1H3/t15-,16-/m1/s1
• InChIKey: QVFRNHRTTSEMEO-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(5-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.686449
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.12557772
• LogD (pH = 7.4): 1.8791236
• Log P: 2.5165582
• 摩尔折射率: 96.4211 cm^3
• 极化性: 37.031033 Å^3
• 极化表面积: 40.62 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: 2.56
• LOG S: -3.91
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4