(1S,5R)-3-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 403035
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)c(nc(s1)NCC)C
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1sc(nc1C)NCC
• InChI: InChI=1S/C17H26N4O3S/c1-4-18-17-19-11(2)14(25-17)16(23)20-9-12-5-6-13(10-20)21(15(12)22)7-8-24-3/h12-13H,4-10H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: ZDQYJSHNRDVQSJ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.340906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41818905
• LogD (pH = 7.4): 0.41836864
• Log P: 0.41837093
• 摩尔折射率: 97.5177 cm^3
• 极化性: 36.48801 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.76
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6