N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide

• ChemBase编号: 740982
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)CN1C[C@@H]2CC[C@H](CC1=O)N2)CCc1scnc1C
• InChI: InChI=1S/C16H24N4O2S/c1-11-14(23-10-17-11)5-6-19(2)16(22)9-20-8-13-4-3-12(18-13)7-15(20)21/h10,12-13,18H,3-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: AIXCSTBVKACDSV-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-3-yl]acetamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 19.5071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6394985
• LogD (pH = 7.4): -2.8185422
• Log P: -0.42953673
• 摩尔折射率: 88.7676 cm^3
• 极化性: 34.49312 Å^3
• 极化表面积: 65.54 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: -0.14
• LOG S: -2.84
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5