(1S,5R)-6-(cyclobutylmethyl)-3-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 683255
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(nccc3)SC)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: CSc1ncccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C19H25N3O2S/c1-25-17-16(6-3-9-20-17)19(24)21-11-14-7-8-15(12-21)22(18(14)23)10-13-4-2-5-13/h3,6,9,13-15H,2,4-5,7-8,10-12H2,1H3/t14-,15+/m0/s1
• InChIKey: DXKSLNDTFZZNGP-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-{[2-(methylthio)pyridin-3-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.25878
• LogD (pH = 7.4): 2.2590528
• Log P: 2.259056
• 摩尔折射率: 99.933 cm^3
• 极化性: 38.30104 Å^3
• 极化表面积: 53.51 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: 1.63
• LOG S: -3.21
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4