6-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase编号: 460257
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1CN(C(=O)C1)CC=C)C2)c1ccncc1)CCN1CCCCC1
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1ccncc1
• InChI: InChI=1S/C28H35N5O3/c1-2-11-31-20-23(18-26(31)34)27(35)32-14-8-25-22(19-32)17-24(21-6-9-29-10-7-21)28(36)33(25)16-15-30-12-4-3-5-13-30/h2,6-7,9-10,17,23H,1,3-5,8,11-16,18-20H2
• InChIKey: PPONQAUCWBSKEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC传统名: 6-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• 别名: 6-[(1-allyl-5-oxo-3-pyrrolidinyl)carbonyl]-1-[2-(1-piperidinyl)ethyl]-3-(4-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5022106
• LogD (pH = 7.4): -0.7138531
• Log P: 0.16920881
• 摩尔折射率: 141.1794 cm^3
• 极化性: 53.368416 Å^3
• 极化表面积: 77.06 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: 0
• Log P: 2.52
• LOG S: -1.71
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 7