N-[(3S,4R)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 713858
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(noc1C)CN1C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H24N4O2/c1-12-3-5-14(6-4-12)16-9-23(11-18-20-13(2)25-22-18)10-17(16)21-19(24)15-7-8-15/h3-6,15-17H,7-11H2,1-2H3,(H,21,24)/t16-,17+/m0/s1
• InChIKey: ITCXSPWWZBJLRJ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.090679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5544838
• LogD (pH = 7.4): 2.2722254
• Log P: 2.2962751
• 摩尔折射率: 96.0802 cm^3
• 极化性: 36.41457 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5