N-[(3R,4S)-4-cyclopropyl-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 453590
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CN2C(=O)CCC2)C1)C1CC1)Cc1c(C)cccc1
• Canonical SMILES: O=C(CN1CCCC1=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H29N3O2/c1-15-5-2-3-6-17(15)11-23-12-18(16-8-9-16)19(13-23)22-20(25)14-24-10-4-7-21(24)26/h2-3,5-6,16,18-19H,4,7-14H2,1H3,(H,22,25)/t18-,19+/m1/s1
• InChIKey: HOKIEYOTUWMCSW-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-methylbenzyl)-3-pyrrolidinyl]-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.48
• LOG S: -3.06
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• LogD (pH = 5.5): -1.745934
• LogD (pH = 7.4): -0.18888581
• Log P: 1.4907098
• 摩尔折射率: 101.9614 cm^3
• 极化性: 39.628498 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.525149
• 质子受体: 3
• 质子供体: 1