4-cyano-N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1-sulfonamide

• ChemBase编号: 638345
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](C2CC2)CN(C1)CCOC)c1ccc(C#N)cc1
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)C1CC1)NS(=O)(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C17H23N3O3S/c1-23-9-8-20-11-16(14-4-5-14)17(12-20)19-24(21,22)15-6-2-13(10-18)3-7-15/h2-3,6-7,14,16-17,19H,4-5,8-9,11-12H2,1H3/t16-,17+/m1/s1
• InChIKey: DJHKFZVWACHIQC-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]benzene-1-sulfonamide
• IUPAC传统名: 4-cyano-N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]benzenesulfonamide
• 别名: 4-cyano-N-[(3R*,4S*)-4-cyclopropyl-1-(2-methoxyethyl)-3-pyrrolidinyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.977534
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9661741
• LogD (pH = 7.4): 0.76714146
• Log P: 1.3261051
• 摩尔折射率: 92.2272 cm^3
• 极化性: 36.626648 Å^3
• 极化表面积: 82.43 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.44
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 6