2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 673765
• 分子式: C15H23N5OS2
• 平均质量: 353.50602
• 单一同位素质量: 353.13440238
• SMILES: s1c(nnc1N)SCC(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Nc1nnc(s1)SCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C15H23N5OS2/c16-14-17-18-15(23-14)22-9-13(21)20-7-11-3-4-12(8-20)19(6-11)5-10-1-2-10/h10-12H,1-9H2,(H2,16,17)/t11-,12-/m1/s1
• InChIKey: SLLUXCWDGMNRBP-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 5-({2-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}thio)-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.450418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1361065
• LogD (pH = 7.4): -0.44508967
• Log P: 0.920925
• 摩尔折射率: 95.4564 cm^3
• 极化性: 35.99539 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 2.12
• LOG S: -3.59
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5