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

• ChemBase编号: 515496
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)c2c(occ2)C)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C21H24N2O3/c1-13-3-5-15(6-4-13)18-11-23(21(25)17-9-10-26-14(17)2)12-19(18)22-20(24)16-7-8-16/h3-6,9-10,16,18-19H,7-8,11-12H2,1-2H3,(H,22,24)/t18-,19+/m0/s1
• InChIKey: IWBFYGVQHSVGHV-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.127653
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4874547
• LogD (pH = 7.4): 2.487455
• Log P: 2.487455
• 摩尔折射率: 99.5049 cm^3
• 极化性: 37.643585 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.0
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4