1-[(1-{6-[(cyclopent-3-en-1-yl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 735436
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NC2CC=CC2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)NC1CC=CC1
• InChI: InChI=1S/C21H28N4O2/c26-20-6-3-11-25(20)15-16-9-12-24(13-10-16)21(27)17-7-8-19(22-14-17)23-18-4-1-2-5-18/h1-2,7-8,14,16,18H,3-6,9-13,15H2,(H,22,23)
• InChIKey: PDGQCNUCWDIWBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{6-[(cyclopent-3-en-1-yl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(cyclopent-3-en-1-ylamino)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-[(1-{[6-(cyclopent-3-en-1-ylamino)pyridin-3-yl]carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.580654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9360685
• LogD (pH = 7.4): 1.0531509
• Log P: 1.0548859
• 摩尔折射率: 108.2456 cm^3
• 极化性: 39.813187 Å^3
• 极化表面积: 65.54 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: 1.34
• LOG S: -3.03
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5