N-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]pyrrolidine-1-sulfonamide

• ChemBase编号: 709189
• 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)CCOC)c1ccccc1)N1CCCC1
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)c1ccccc1)NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H27N3O3S/c1-23-12-11-19-13-16(15-7-3-2-4-8-15)17(14-19)18-24(21,22)20-9-5-6-10-20/h2-4,7-8,16-18H,5-6,9-14H2,1H3/t16-,17+/m1/s1
• InChIKey: JRYKMLVLPOUZTP-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]pyrrolidine-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]pyrrolidine-1-sulfonamide
• 别名: N-[(3R*,4S*)-1-(2-methoxyethyl)-4-phenyl-3-pyrrolidinyl]-1-pyrrolidinesulfonamide

理论计算性质

JChem

• Acid pKa: 10.21978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3849198
• LogD (pH = 7.4): 0.2547773
• Log P: 0.61852014
• 摩尔折射率: 95.2133 cm^3
• 极化性: 38.18754 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.18
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5