(1R,5R)-6-(cyclobutylmethyl)-3-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 501652
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: N1(C(=O)c2c(nccc2)SC)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: CSc1ncccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C19H27N3OS/c1-24-18-17(6-3-9-20-18)19(23)22-12-15-7-8-16(13-22)21(11-15)10-14-4-2-5-14/h3,6,9,14-16H,2,4-5,7-8,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: FZNAYMGJSGLPQB-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-{[2-(methylthio)pyridin-3-yl]carbonyl}-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): -0.33153072
• LogD (pH = 7.4): 1.2103106
• Log P: 2.9185922
• 摩尔折射率: 100.2598 cm^3
• 极化性: 38.60709 Å^3
• 极化表面积: 36.44 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: 2.62
• LOG S: -3.96
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4