N-[(3R,4S)-4-cyclopropyl-1-[2-(3-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 362634
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)CCOc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)OCCN1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C17H26N2O4S/c1-22-14-4-3-5-15(10-14)23-9-8-19-11-16(13-6-7-13)17(12-19)18-24(2,20)21/h3-5,10,13,16-18H,6-9,11-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: HNQAOWLQUIIEAM-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[2-(3-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[2-(3-methoxyphenoxy)ethyl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(3-methoxyphenoxy)ethyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.461658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5384505
• LogD (pH = 7.4): 0.21816145
• Log P: 0.8888367
• 摩尔折射率: 92.3285 cm^3
• 极化性: 37.339355 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.25
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7