1-{3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzenesulfonyl}-4-methyl-1,2,3,6-tetrahydropyridine

• ChemBase编号: 343126
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S(=O)(=O)(N1CC=C(CC1)C)c1cc(C(=O)N2[C@H](COC)CCC2)ccc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)c1cccc(c1)S(=O)(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C19H26N2O4S/c1-15-8-11-20(12-9-15)26(23,24)18-7-3-5-16(13-18)19(22)21-10-4-6-17(21)14-25-2/h3,5,7-8,13,17H,4,6,9-12,14H2,1-2H3/t17-/m0/s1
• InChIKey: HCMOQQKINSYOER-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzenesulfonyl}-4-methyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-{3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]benzenesulfonyl}-4-methyl-3,6-dihydro-2H-pyridine
• 别名: 1-[(3-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}phenyl)sulfonyl]-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): 1.6309233
• LogD (pH = 7.4): 1.6309234
• Log P: 1.6309234
• 摩尔折射率: 102.5224 cm^3
• 极化性: 39.54943 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: 1.44
• LOG S: -3.19
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4