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

• ChemBase编号: 526212
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)Cc1ccncc1
• Canonical SMILES: O=C(C1CC1)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O/c1-15-2-4-17(5-3-15)19-13-24(12-16-8-10-22-11-9-16)14-20(19)23-21(25)18-6-7-18/h2-5,8-11,18-20H,6-7,12-14H2,1H3,(H,23,25)/t19-,20+/m0/s1
• InChIKey: PLWIZYXQZFFPEL-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.508844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13512954
• LogD (pH = 7.4): 1.6396599
• Log P: 2.57338
• 摩尔折射率: 99.3558 cm^3
• 极化性: 38.64741 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: 1.99
• LOG S: -2.05
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5