(1S,5R)-6-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 326724
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1(C(=O)c2oc(cc2)CSC)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C20H25N3O2S/c1-26-14-18-6-7-19(25-18)20(24)23-12-16-4-5-17(23)13-22(11-16)10-15-3-2-8-21-9-15/h2-3,6-9,16-17H,4-5,10-14H2,1H3/t16-,17+/m0/s1
• InChIKey: OQOUHXFLBCXHAI-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{5-[(methylthio)methyl]-2-furoyl}-3-(pyridin-3-ylmethyl)-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): -0.2586331
• LogD (pH = 7.4): 1.4369929
• Log P: 1.8906138
• 摩尔折射率: 105.1749 cm^3
• 极化性: 40.26971 Å^3
• 极化表面积: 49.58 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: 1.45
• LOG S: -1.85
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5