1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 334916
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CSc1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C20H28N4O2S/c1-14-3-6-17-18(9-14)22-20(21-17)27-13-19(25)24-11-15-4-5-16(12-24)23(10-15)7-8-26-2/h3,6,9,15-16H,4-5,7-8,10-13H2,1-2H3,(H,21,22)/t15-,16-/m1/s1
• InChIKey: ZSLRTNIWIXMSFO-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]ethanone
• 别名: 2-({2-[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}thio)-5-methyl-1H-benzimidazole

理论计算性质

JChem

• LogD (pH = 7.4): 1.5846449
• Log P: 2.2626817
• 摩尔折射率: 109.0047 cm^3
• 极化性: 43.542645 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.664125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22252432

Provided by Chembridge

• Log P: 3.03
• LOG S: -4.62
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1