(1R,5R)-N,N-dimethyl-6-[2-(thiophene-2-sulfonamido)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 620613
• 分子式: C16H24N4O4S2
• 平均质量: 400.51616
• 单一同位素质量: 400.12389727
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H24N4O4S2/c1-18(2)16(22)19-9-12-5-6-13(11-19)20(10-12)14(21)8-17-26(23,24)15-4-3-7-25-15/h3-4,7,12-13,17H,5-6,8-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: RZZHRARAWDIDDF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[2-(thiophene-2-sulfonamido)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[2-(thiophene-2-sulfonamido)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[N-(2-thienylsulfonyl)glycyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.771162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3745164
• LogD (pH = 7.4): -0.39030236
• Log P: -0.37430993
• 摩尔折射率: 97.6913 cm^3
• 极化性: 38.636147 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.79
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3