(2R,6S)-2,6-dimethyl-4-[2-(thiomorpholine-4-carbonyl)-2,3-dihydro-1H-inden-2-yl]morpholine

• ChemBase编号: 343774
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: C1(N2C[C@H](O[C@H](C2)C)C)(C(=O)N2CCSCC2)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H28N2O2S/c1-15-13-22(14-16(2)24-15)20(19(23)21-7-9-25-10-8-21)11-17-5-3-4-6-18(17)12-20/h3-6,15-16H,7-14H2,1-2H3/t15-,16+
• InChIKey: MGRBXOSJMVOPCE-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-[2-(thiomorpholine-4-carbonyl)-2,3-dihydro-1H-inden-2-yl]morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-[2-(thiomorpholine-4-carbonyl)-1,3-dihydroinden-2-yl]morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-[2-(4-thiomorpholinylcarbonyl)-2,3-dihydro-1H-inden-2-yl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4379656
• LogD (pH = 7.4): 2.5526824
• Log P: 2.6253078
• 摩尔折射率: 103.3477 cm^3
• 极化性: 40.409264 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -2.93
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2