N-[(3S,4R)-4-(4-methylphenyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 702242
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)Cc1nc(ccc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C1CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C22H27N3O/c1-15-6-8-17(9-7-15)20-13-25(12-19-5-3-4-16(2)23-19)14-21(20)24-22(26)18-10-11-18/h3-9,18,20-21H,10-14H2,1-2H3,(H,24,26)/t20-,21+/m0/s1
• InChIKey: PTRVYHNHMFRLLC-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[(6-methyl-2-pyridinyl)methyl]-3-pyrrolidinyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.584614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.74963856
• LogD (pH = 7.4): 2.4050179
• Log P: 2.786222
• 摩尔折射率: 103.4251 cm^3
• 极化性: 40.415234 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.54
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5