4-{2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]phenyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 546072
• 分子式: C19H27N3O3S
• 平均质量: 377.50098
• 单一同位素质量: 377.17731274
• SMILES: S1(=O)(=O)CCN(c2c(C(=O)N3C[C@@H]4N([C@H](CC3)CC4)C)cccc2)CC1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1ccccc1N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H27N3O3S/c1-20-15-6-7-16(20)14-22(9-8-15)19(23)17-4-2-3-5-18(17)21-10-12-26(24,25)13-11-21/h2-5,15-16H,6-14H2,1H3/t15-,16+/m0/s1
• InChIKey: GLZJMEBIQJHFQL-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{2-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: (1R*,6S*)-3-[2-(1,1-dioxidothiomorpholin-4-yl)benzoyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5795474
• LogD (pH = 7.4): -0.88593113
• Log P: 0.47204983
• 摩尔折射率: 102.7571 cm^3
• 极化性: 39.931225 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.11
• LOG S: -2.31
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2