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

• ChemBase编号: 339044
• 分子式: C15H23N3O3S2
• 平均质量: 357.49142
• 单一同位素质量: 357.11808361
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2)c1sc(cc1)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccc(s1)C)N(C)C
• InChI: InChI=1S/C15H23N3O3S2/c1-11-4-7-14(22-11)23(20,21)18-9-12-5-6-13(18)10-17(8-12)15(19)16(2)3/h4,7,12-13H,5-6,8-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: VDMFXCOCBYLNBE-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3768337
• LogD (pH = 7.4): 1.3768342
• Log P: 1.3768342
• 摩尔折射率: 89.9441 cm^3
• 极化性: 35.4403 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.67
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1