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

• ChemBase编号: 406714
• 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)CCCO)c1ccccc1)N1CCCC1
• Canonical SMILES: OCCCN1C[C@@H]([C@H](C1)c1ccccc1)NS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H27N3O3S/c21-12-6-9-19-13-16(15-7-2-1-3-8-15)17(14-19)18-24(22,23)20-10-4-5-11-20/h1-3,7-8,16-18,21H,4-6,9-14H2/t16-,17+/m1/s1
• InChIKey: LXESFXWFFHXEIX-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.224397
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1781332
• LogD (pH = 7.4): -0.46666977
• Log P: 0.035353392
• 摩尔折射率: 95.3275 cm^3
• 极化性: 38.11584 Å^3
• 极化表面积: 72.88 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: 2
• Log P: -0.13
• LOG S: -1.97
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5