N,N-dimethyl-2-[(1S,5R)-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 784798
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3c(ncs3)C)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1scnc1C)C
• InChI: InChI=1S/C18H26N4O3S/c1-12-15(26-11-19-12)6-7-16(23)21-8-13-4-5-14(9-21)22(18(13)25)10-17(24)20(2)3/h11,13-14H,4-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: PPHPOABGPLXMIW-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-3-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5056963
• LogD (pH = 7.4): -0.505367
• Log P: -0.50536275
• 摩尔折射率: 98.5651 cm^3
• 极化性: 37.90024 Å^3
• 极化表面积: 73.82 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: 0
• Log P: -0.31
• LOG S: -3.0
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5