(1R,5R)-6-(cyclopropylmethyl)-3-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 688664
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: N1(C(=O)c2oc(cc2)CSc2[nH]cnn2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccc(o1)CSc1[nH]cnn1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H25N5O2S/c25-18(17-6-5-16(26-17)11-27-19-20-12-21-22-19)24-9-14-3-4-15(10-24)23(8-14)7-13-1-2-13/h5-6,12-15H,1-4,7-11H2,(H,20,21,22)/t14-,15-/m1/s1
• InChIKey: DJPRGBBSFSZGEM-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.075714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8808712
• LogD (pH = 7.4): -0.19042207
• Log P: 0.6378887
• 摩尔折射率: 107.2307 cm^3
• 极化性: 40.106194 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.08
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 6