(3S)-3-ethyl-4-{2-[(2-phenylethyl)sulfanyl]pyridine-3-carbonyl}morpholine

• ChemBase编号: 472277
• 分子式: C20H24N2O2S
• 平均质量: 356.48176
• 单一同位素质量: 356.15584902
• SMILES: C(=O)(N1[C@H](COCC1)CC)c1c(nccc1)SCCc1ccccc1
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1cccnc1SCCc1ccccc1
• InChI: InChI=1S/C20H24N2O2S/c1-2-17-15-24-13-12-22(17)20(23)18-9-6-11-21-19(18)25-14-10-16-7-4-3-5-8-16/h3-9,11,17H,2,10,12-15H2,1H3/t17-/m0/s1
• InChIKey: VNHOINXWRGVLAN-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-ethyl-4-{2-[(2-phenylethyl)sulfanyl]pyridine-3-carbonyl}morpholine
• IUPAC传统名: (3S)-3-ethyl-4-{2-[(2-phenylethyl)sulfanyl]pyridine-3-carbonyl}morpholine
• 别名: (3S)-3-ethyl-4-({2-[(2-phenylethyl)thio]pyridin-3-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9059472
• LogD (pH = 7.4): 3.9061906
• Log P: 3.9061937
• 摩尔折射率: 103.2794 cm^3
• 极化性: 39.540638 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.39
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6