N,N-dimethyl-2-[(1S,5R)-6-{2-[(2-methylphenyl)sulfanyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 634590
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: N1(C(=O)CSc2c(C)cccc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)CSc1ccccc1C
• InChI: InChI=1S/C20H29N3O2S/c1-15-6-4-5-7-18(15)26-14-20(25)23-11-16-8-9-17(23)12-22(10-16)13-19(24)21(2)3/h4-7,16-17H,8-14H2,1-3H3/t16-,17+/m0/s1
• InChIKey: MELCMJFQBFYMML-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-{2-[(2-methylphenyl)sulfanyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-{2-[(2-methylphenyl)sulfanyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-((1S*,5R*)-6-{[(2-methylphenyl)thio]acetyl}-3,6-diazabicyclo[3.2.2]non-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.797375
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0064635277
• LogD (pH = 7.4): 1.3284831
• Log P: 1.4575418
• 摩尔折射率: 107.2776 cm^3
• 极化性: 41.56403 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.0
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5