1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 836654
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: N1(C(=O)CSc2ncccn2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)CSc1ncccn1
• InChI: InChI=1S/C18H26N4OS/c23-17(13-24-18-19-7-2-8-20-18)22-11-15-5-6-16(12-22)21(10-15)9-14-3-1-4-14/h2,7-8,14-16H,1,3-6,9-13H2/t15-,16-/m1/s1
• InChIKey: MPQGUVGWWKZVBV-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyrimidin-2-ylsulfanyl)ethanone
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(pyrimidin-2-ylthio)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.714462
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3811116
• LogD (pH = 7.4): 0.22469127
• Log P: 1.8061492
• 摩尔折射率: 97.6895 cm^3
• 极化性: 37.949074 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.13
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5