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

• ChemBase编号: 852861
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NCCCN)cc1
• Canonical SMILES: NCCCNc1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C19H29N5O2/c20-8-2-9-21-17-5-4-16(13-22-17)19(26)23-11-6-15(7-12-23)14-24-10-1-3-18(24)25/h4-5,13,15H,1-3,6-12,14,20H2,(H,21,22)
• InChIKey: WQSGAGVTVFRJTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8145192
• LogD (pH = 7.4): -3.0017703
• Log P: -0.6749184
• 摩尔折射率: 103.531 cm^3
• 极化性: 38.632942 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.82
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 7