3-{[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}-N-methylbenzamide

• ChemBase编号: 363353
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)C(C)C)N(C)C)c1cc(C(=O)NC)ccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)S(=O)(=O)N1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C17H27N3O3S/c1-12(2)15-10-20(11-16(15)19(4)5)24(22,23)14-8-6-7-13(9-14)17(21)18-3/h6-9,12,15-16H,10-11H2,1-5H3,(H,18,21)/t15-,16+/m1/s1
• InChIKey: ICHSMTVVJXALIA-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}-N-methylbenzamide
• IUPAC传统名: 3-[(3R,4S)-3-(dimethylamino)-4-isopropylpyrrolidin-1-ylsulfonyl]-N-methylbenzamide
• 别名: 3-{[(3R*,4S*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]sulfonyl}-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.913522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4199541
• LogD (pH = 7.4): 0.35281432
• Log P: 1.2787027
• 摩尔折射率: 96.1361 cm^3
• 极化性: 37.658127 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.42
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4