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

• ChemBase编号: 357068
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@H]([C@@H](C1)NC(=O)C1CC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H25N3O/c1-16-5-7-19(8-6-16)21-14-26(13-18-4-2-3-17(11-18)12-24)15-22(21)25-23(27)20-9-10-20/h2-8,11,20-22H,9-10,13-15H2,1H3,(H,25,27)/t21-,22+/m0/s1
• InChIKey: OFSLTURYMFCWOQ-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.734674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.98278755
• LogD (pH = 7.4): 2.756657
• Log P: 3.6471486
• 摩尔折射率: 107.2343 cm^3
• 极化性: 41.380657 Å^3
• 极化表面积: 56.13 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: 2.92
• LOG S: -4.58
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 5