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

• ChemBase编号: 643662
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: [C@H]1([C@H](CN(C1)CCC(=O)NC)C(C)C)NC(=O)Cc1c(C)cccc1
• Canonical SMILES: CNC(=O)CCN1C[C@@H]([C@H](C1)NC(=O)Cc1ccccc1C)C(C)C
• InChI: InChI=1S/C20H31N3O2/c1-14(2)17-12-23(10-9-19(24)21-4)13-18(17)22-20(25)11-16-8-6-5-7-15(16)3/h5-8,14,17-18H,9-13H2,1-4H3,(H,21,24)(H,22,25)/t17-,18+/m1/s1
• InChIKey: RPGUPVNEUIKCRH-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.6708555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4346832
• LogD (pH = 7.4): 0.060230486
• Log P: 1.8506361
• 摩尔折射率: 100.7803 cm^3
• 极化性: 39.245922 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.1
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7