N-[(3S,4R)-1-(6-cyanopyridine-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 632580
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)c2cnc(C#N)cc2)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C1CC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H22N4O2/c1-14-2-4-15(5-3-14)19-12-26(13-20(19)25-21(27)16-6-7-16)22(28)17-8-9-18(10-23)24-11-17/h2-5,8-9,11,16,19-20H,6-7,12-13H2,1H3,(H,25,27)/t19-,20+/m0/s1
• InChIKey: XPXNNIQKSQOEBB-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(6-cyanopyridine-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-(6-cyanopyridine-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-[(6-cyano-3-pyridinyl)carbonyl]-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.529916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1719215
• LogD (pH = 7.4): 2.1719222
• Log P: 2.1719222
• 摩尔折射率: 105.0345 cm^3
• 极化性: 39.946644 Å^3
• 极化表面积: 86.09 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -3.2
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 4