(2R,6S)-2,6-dimethyl-4-[3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzenesulfonyl]morpholine

• ChemBase编号: 594240
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S(=O)(=O)(N1C[C@@H](O[C@@H](C1)C)C)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)S(=O)(=O)c1cccc(c1)C(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C19H26N2O4S/c1-14-7-9-20(10-8-14)19(22)17-5-4-6-18(11-17)26(23,24)21-12-15(2)25-16(3)13-21/h4-7,11,15-16H,8-10,12-13H2,1-3H3/t15-,16+
• InChIKey: DQIXOEGWCARZKA-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-[3-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)benzenesulfonyl]morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-[3-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)benzenesulfonyl]morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-({3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]phenyl}sulfonyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8269838
• LogD (pH = 7.4): 1.8269839
• Log P: 1.8269839
• 摩尔折射率: 102.1798 cm^3
• 极化性: 39.54944 Å^3
• 极化表面积: 66.92 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: 2.03
• LOG S: -3.69
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2