N,N-dimethyl-2-[(1S,5R)-3-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 688137
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N(CC(=O)N(C)C)[C@@H](C2)CC3)cc(oc1C)C(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc(oc1C)C(C)C)C
• InChI: InChI=1S/C20H29N3O4/c1-12(2)17-8-16(13(3)27-17)20(26)22-9-14-6-7-15(10-22)23(19(14)25)11-18(24)21(4)5/h8,12,14-15H,6-7,9-11H2,1-5H3/t14-,15+/m0/s1
• InChIKey: JLNLQACOBGGBTD-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-3-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: 2-[(1S,5R)-3-(5-isopropyl-2-methylfuran-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(5-isopropyl-2-methyl-3-furoyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5741641
• LogD (pH = 7.4): 0.5741642
• Log P: 0.5741642
• 摩尔折射率: 101.9831 cm^3
• 极化性: 38.522156 Å^3
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.88
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 4