{[(3R,4S)-4-cyclopropyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]sulfamoyl}dimethylamine

• ChemBase编号: 333666
• 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](C2CC2)CN(C1)CCOc1ccccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCOc1ccccc1)C
• InChI: InChI=1S/C17H27N3O3S/c1-19(2)24(21,22)18-17-13-20(12-16(17)14-8-9-14)10-11-23-15-6-4-3-5-7-15/h3-7,14,16-18H,8-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: YDAZNCQKKIXRPB-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: {[(3R,4S)-4-cyclopropyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(3R,4S)-4-cyclopropyl-1-(2-phenoxyethyl)pyrrolidin-3-yl]sulfamoyl}dimethylamine
• 别名: N'-[(3R*,4S*)-4-cyclopropyl-1-(2-phenoxyethyl)-3-pyrrolidinyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.706734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4012477
• LogD (pH = 7.4): 0.3581841
• Log P: 1.0378057
• 摩尔折射率: 94.4334 cm^3
• 极化性: 38.174095 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.23
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6