1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 363398
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: N1(C(=O)CSc2ccncc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)CSc1ccncc1
• InChI: InChI=1S/C19H27N3OS/c23-19(14-24-18-6-8-20-9-7-18)22-12-16-4-5-17(13-22)21(11-16)10-15-2-1-3-15/h6-9,15-17H,1-5,10-14H2/t16-,17-/m1/s1
• InChIKey: FNAPBVWLFYPWDE-IAGOWNOFSA-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-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(pyridin-4-ylthio)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.829227
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4781176
• LogD (pH = 7.4): 0.20626143
• Log P: 1.8332012
• 摩尔折射率: 98.9223 cm^3
• 极化性: 38.806084 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.92
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5