N-[(3S,4R)-4-(4-methylphenyl)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 435337
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)C3CC3)C2)c2ccc(cc2)C)noc(c1)C(C)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C22H27N3O3/c1-13(2)20-10-18(24-28-20)22(27)25-11-17(15-6-4-14(3)5-7-15)19(12-25)23-21(26)16-8-9-16/h4-7,10,13,16-17,19H,8-9,11-12H2,1-3H3,(H,23,26)/t17-,19+/m0/s1
• InChIKey: QCQUCNBYRYICOH-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-(5-isopropyl-1,2-oxazole-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-[(5-isopropyl-3-isoxazolyl)carbonyl]-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.099726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9851003
• LogD (pH = 7.4): 2.9851003
• Log P: 2.9851003
• 摩尔折射率: 107.0571 cm^3
• 极化性: 40.456493 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.31
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5