(1R,5R)-6-(3-chlorothiophene-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 641789
• 分子式: C15H20ClN3O2S
• 平均质量: 341.8562
• 单一同位素质量: 341.09647558
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)c(ccs1)Cl
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1sccc1Cl)N(C)C
• InChI: InChI=1S/C15H20ClN3O2S/c1-17(2)15(21)18-7-10-3-4-11(9-18)19(8-10)14(20)13-12(16)5-6-22-13/h5-6,10-11H,3-4,7-9H2,1-2H3/t10-,11+/m0/s1
• InChIKey: LRCZSKWKSXNFLH-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(3-chlorothiophene-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(3-chlorothiophene-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(3-chloro-2-thienyl)carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5460705
• LogD (pH = 7.4): 1.5460709
• Log P: 1.5460709
• 摩尔折射率: 87.2373 cm^3
• 极化性: 33.13829 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.81
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1