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

• ChemBase编号: 429882
• 分子式: C16H25N5OS2
• 平均质量: 367.5326
• 单一同位素质量: 367.15005245
• SMILES: s1c(nnc1N)SCC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Nc1nnc(s1)SCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C16H25N5OS2/c17-15-18-19-16(24-15)23-10-14(22)21-8-12-4-5-13(9-21)20(7-12)6-11-2-1-3-11/h11-13H,1-10H2,(H2,17,18)/t12-,13-/m1/s1
• InChIKey: RFXCCMBAPCSQHZ-CHWSQXEVSA-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-(cyclobutylmethyl)-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-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 5-({2-[(1R*,5R*)-6-(cyclobutylmethyl)-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): -1.8231864
• LogD (pH = 7.4): -0.21872969
• Log P: 1.3654937
• 摩尔折射率: 100.0574 cm^3
• 极化性: 37.82829 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: 2.68
• LOG S: -4.17
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5