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

• ChemBase编号: 469569
• 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)CCOc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1OCCN1C[C@@H]([C@H](C1)NS(=O)(=O)C)C1CC1
• InChI: InChI=1S/C17H26N2O4S/c1-22-16-5-3-4-6-17(16)23-10-9-19-11-14(13-7-8-13)15(12-19)18-24(2,20)21/h3-6,13-15,18H,7-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: ZNWDUQJDRDVPAE-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.340836 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
• Acid pKa: 10.45835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4055699
• LogD (pH = 7.4): 0.32694468
• Log P: 0.8888367
• 摩尔折射率: 92.3285 cm^3

Provided by Chembridge

• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.27