(1R,5R)-6-{2-[(3-methoxyphenyl)sulfanyl]acetyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 559887
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CSc3cc(OC)ccc3)C[C@H](C1)CC2
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C19H27N3O3S/c1-20(2)19(24)21-10-14-7-8-15(12-21)22(11-14)18(23)13-26-17-6-4-5-16(9-17)25-3/h4-6,9,14-15H,7-8,10-13H2,1-3H3/t14-,15+/m0/s1
• InChIKey: WNWOCOMZMYORJQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{2-[(3-methoxyphenyl)sulfanyl]acetyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-{2-[(3-methoxyphenyl)sulfanyl]acetyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-{[(3-methoxyphenyl)thio]acetyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 18.797518
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0087569
• LogD (pH = 7.4): 1.0087572
• Log P: 1.0087572
• 摩尔折射率: 103.7407 cm^3
• 极化性: 40.101433 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.06
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4