(1R,5R)-N,N-dimethyl-6-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 699841
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cc3onc(c3)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)Cc1onc(c1)C
• InChI: InChI=1S/C15H24N4O4S/c1-11-6-14(23-16-11)7-15(20)19-9-12-4-5-13(19)10-18(8-12)24(21,22)17(2)3/h6,12-13H,4-5,7-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: PSISPNRJFXSVTN-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(3-methyl-5-isoxazolyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2022492
• LogD (pH = 7.4): -1.2022432
• Log P: -1.2022431
• 摩尔折射率: 89.204 cm^3
• 极化性: 35.03301 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.3
• LOG S: -2.0
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 2