N,N-dimethyl-2-[(1S,5R)-6-[(5-methylthiophen-2-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 859398
• 分子式: C16H25N3O3S2
• 平均质量: 371.518
• 单一同位素质量: 371.13373368
• SMILES: S(=O)(=O)(N1[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)c1sc(cc1)C
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccc(s1)C
• InChI: InChI=1S/C16H25N3O3S2/c1-12-4-7-16(23-12)24(21,22)19-9-13-5-6-14(19)10-18(8-13)11-15(20)17(2)3/h4,7,13-14H,5-6,8-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: AAVIUWKQFOJERT-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[(5-methylthiophen-2-yl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-(5-methylthiophen-2-ylsulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[(5-methyl-2-thienyl)sulfonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.302121
• LogD (pH = 7.4): 1.1222386
• Log P: 1.154526
• 摩尔折射率: 94.903 cm^3
• 极化性: 37.64325 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 1.71
• LOG S: -3.37
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3