N-[(3R,4S)-4-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]piperidine-1-sulfonamide

• ChemBase编号: 548763
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)C)c1ccc(cc1)OC)N1CCCCC1
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1NS(=O)(=O)N1CCCCC1)C
• InChI: InChI=1S/C17H27N3O3S/c1-19-12-16(14-6-8-15(23-2)9-7-14)17(13-19)18-24(21,22)20-10-4-3-5-11-20/h6-9,16-18H,3-5,10-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: FZTRHPKRWULPEU-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]piperidine-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-4-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]piperidine-1-sulfonamide
• 别名: N-[(3R*,4S*)-4-(4-methoxyphenyl)-1-methyl-3-pyrrolidinyl]-1-piperidinesulfonamide

理论计算性质

JChem

• Acid pKa: 10.131339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9729326
• LogD (pH = 7.4): 0.63232833
• Log P: 0.95239305
• 摩尔折射率: 95.234 cm^3
• 极化性: 38.170734 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.81
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3