2-[(3S,4R)-3-methanesulfonamido-4-(propan-2-yl)pyrrolidin-1-yl]-N-(2-phenylethyl)acetamide

• ChemBase编号: 855918
• 分子式: C18H29N3O3S
• 平均质量: 367.50616
• 单一同位素质量: 367.1929628
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)CC(=O)NCCc1ccccc1)C(C)C)C
• Canonical SMILES: O=C(CN1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C)NCCc1ccccc1
• InChI: InChI=1S/C18H29N3O3S/c1-14(2)16-11-21(12-17(16)20-25(3,23)24)13-18(22)19-10-9-15-7-5-4-6-8-15/h4-8,14,16-17,20H,9-13H2,1-3H3,(H,19,22)/t16-,17+/m0/s1
• InChIKey: SVUJKNSINVYCEC-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-methanesulfonamido-4-(propan-2-yl)pyrrolidin-1-yl]-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-[(3R,4S)-3-isopropyl-4-methanesulfonamidopyrrolidin-1-yl]-N-(2-phenylethyl)acetamide
• 别名: 2-{(3R*,4S*)-3-isopropyl-4-[(methylsulfonyl)amino]-1-pyrrolidinyl}-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.451639
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.67412627
• LogD (pH = 7.4): 0.6447308
• Log P: 0.77403533
• 摩尔折射率: 99.2864 cm^3
• 极化性: 39.74905 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.89
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7