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

• ChemBase编号: 419667
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: N1(C(=O)c2oc(cc2)CSC)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C18H26N2O2S/c1-23-12-16-6-7-17(22-16)18(21)20-10-14-4-5-15(11-20)19(9-14)8-13-2-3-13/h6-7,13-15H,2-5,8-12H2,1H3/t14-,15-/m1/s1
• InChIKey: MYQAFAQRFASVFG-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-{5-[(methylthio)methyl]-2-furoyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.8637838
• LogD (pH = 7.4): 0.8403652
• Log P: 2.1643903
• 摩尔折射率: 94.6612 cm^3
• 极化性: 36.375027 Å^3
• 极化表面积: 36.69 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: 2.36
• LOG S: -3.65
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5