1-(3-{[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}benzoyl)-4-methyl-1,2,3,6-tetrahydropyridine

• ChemBase编号: 670905
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S(=O)(=O)(N1CC(CC1)COC)c1cc(C(=O)N2CC=C(CC2)C)ccc1
• Canonical SMILES: COCC1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C19H26N2O4S/c1-15-6-9-20(10-7-15)19(22)17-4-3-5-18(12-17)26(23,24)21-11-8-16(13-21)14-25-2/h3-6,12,16H,7-11,13-14H2,1-2H3
• InChIKey: WFHBAKSUNKRDOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}benzoyl)-4-methyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-{3-[3-(methoxymethyl)pyrrolidin-1-ylsulfonyl]benzoyl}-4-methyl-3,6-dihydro-2H-pyridine
• 别名: 1-(3-{[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl}benzoyl)-4-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2311091
• LogD (pH = 7.4): 1.2311093
• Log P: 1.2311093
• 摩尔折射率: 102.8614 cm^3
• 极化性: 39.549473 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -3.04
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4