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

• ChemBase编号: 785455
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NC(C2CC2)C)cc1
• Canonical SMILES: CC(C1CC1)Nc1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C21H30N4O2/c1-15(17-4-5-17)23-19-7-6-18(13-22-19)21(27)24-11-8-16(9-12-24)14-25-10-2-3-20(25)26/h6-7,13,15-17H,2-5,8-12,14H2,1H3,(H,22,23)
• InChIKey: SUSSTINVZVEOSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1389911
• LogD (pH = 7.4): 1.2574985
• Log P: 1.2592579
• 摩尔折射率: 107.0766 cm^3
• 极化性: 40.056927 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.9
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6