(1S,5R)-3-benzyl-6-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 490682
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: N1(C(=O)c2cnc(nc2)SC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C20H24N4OS/c1-26-20-21-9-17(10-22-20)19(25)24-13-16-7-8-18(24)14-23(12-16)11-15-5-3-2-4-6-15/h2-6,9-10,16,18H,7-8,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: MBQNWFBNQCWVGC-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-{[2-(methylthio)-5-pyrimidinyl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.012820853
• LogD (pH = 7.4): 1.749872
• Log P: 2.7964098
• 摩尔折射率: 106.7831 cm^3
• 极化性: 40.68663 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.56
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4