2-cyclopropyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 720894
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: n1(c(c(c(=O)cc1C)C(=O)NCC1(N2CCOCC2)CCCC1)C1CC1)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)Cn1c(C)cc(=O)c(c1C1CC1)C(=O)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C26H35N3O4/c1-18-15-22(30)23(24(20-6-7-20)29(18)16-21-8-5-19(2)33-21)25(31)27-17-26(9-3-4-10-26)28-11-13-32-14-12-28/h5,8,15,20H,3-4,6-7,9-14,16-17H2,1-2H3,(H,27,31)
• InChIKey: YMBFJYDMWJPYMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-cyclopropyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-4-oxopyridine-3-carboxamide
• 别名: 2-cyclopropyl-6-methyl-1-[(5-methyl-2-furyl)methyl]-N-{[1-(4-morpholinyl)cyclopentyl]methyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.079091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4877963
• LogD (pH = 7.4): 2.497103
• Log P: 2.5515866
• 摩尔折射率: 130.0855 cm^3
• 极化性: 48.878094 Å^3
• 极化表面积: 75.02 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.42
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 7