N-methyl-3-[(3S,4R)-3-(propan-2-yl)-4-[3-(thiophen-3-yl)propanamido]pyrrolidin-1-yl]propanamide

• ChemBase编号: 651152
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: [C@H]1([C@H](CN(C1)CCC(=O)NC)C(C)C)NC(=O)CCc1cscc1
• Canonical SMILES: CNC(=O)CCN1C[C@@H]([C@H](C1)NC(=O)CCc1cscc1)C(C)C
• InChI: InChI=1S/C18H29N3O2S/c1-13(2)15-10-21(8-6-17(22)19-3)11-16(15)20-18(23)5-4-14-7-9-24-12-14/h7,9,12-13,15-16H,4-6,8,10-11H2,1-3H3,(H,19,22)(H,20,23)/t15-,16+/m1/s1
• InChIKey: QEXCQYNDQTXIDC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[(3S,4R)-3-(propan-2-yl)-4-[3-(thiophen-3-yl)propanamido]pyrrolidin-1-yl]propanamide
• IUPAC传统名: 3-[(3S,4R)-3-isopropyl-4-[3-(thiophen-3-yl)propanamido]pyrrolidin-1-yl]-N-methylpropanamide
• 别名: 3-((3S*,4R*)-3-isopropyl-4-{[3-(3-thienyl)propanoyl]amino}-1-pyrrolidinyl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.580464
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7132287
• LogD (pH = 7.4): -0.20430204
• Log P: 1.5622253
• 摩尔折射率: 97.4459 cm^3
• 极化性: 37.981983 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.93
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8