3-(2-methyl-1,8-naphthyridine-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 364791
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N2CCC3(CC2)CCC(=O)NCC3)c(nc2c(c1)cccn2)C
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)c1cc2cccnc2nc1C
• InChI: InChI=1S/C20H24N4O2/c1-14-16(13-15-3-2-9-22-18(15)23-14)19(26)24-11-7-20(8-12-24)5-4-17(25)21-10-6-20/h2-3,9,13H,4-8,10-12H2,1H3,(H,21,25)
• InChIKey: YSSXNXHPIURXSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1,8-naphthyridine-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-(2-methyl-1,8-naphthyridine-3-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(2-methyl-1,8-naphthyridin-3-yl)carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.177041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61712015
• LogD (pH = 7.4): 0.61712354
• Log P: 0.61712366
• 摩尔折射率: 99.8789 cm^3
• 极化性: 38.143276 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.82
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 1