5-{[(1S,5R)-3-[(dimethylcarbamoyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 540330
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(C(=O)N(C)C)oc(CN2[C@H]3CN(CC(=O)N(C)C)C[C@@H](C2)CC3)cc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C19H30N4O3/c1-20(2)18(24)13-22-9-14-5-6-15(11-22)23(10-14)12-16-7-8-17(26-16)19(25)21(3)4/h7-8,14-15H,5-6,9-13H2,1-4H3/t14-,15+/m0/s1
• InChIKey: KYQRLMIHBRFVRZ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,5R)-3-[(dimethylcarbamoyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-{[(1S,5R)-3-[(dimethylcarbamoyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N,N-dimethylfuran-2-carboxamide
• 别名: 5-({(1S*,5R*)-3-[2-(dimethylamino)-2-oxoethyl]-3,6-diazabicyclo[3.2.2]non-6-yl}methyl)-N,N-dimethyl-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8132207
• LogD (pH = 7.4): -1.0300308
• Log P: -0.27151868
• 摩尔折射率: 101.3126 cm^3
• 极化性: 38.635746 Å^3
• 极化表面积: 60.24 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: 5
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.83
• 极化表面积: 60.24 Å^2
• 可自由旋转的化学键: 5