8-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 703931
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(c(N(C2CCCCC2)C)nccc1)C(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C21H30N4O3/c1-23-15-21(28-20(23)27)10-13-25(14-11-21)19(26)17-9-6-12-22-18(17)24(2)16-7-4-3-5-8-16/h6,9,12,16H,3-5,7-8,10-11,13-15H2,1-2H3
• InChIKey: JFFXZEAYAONNBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}carbonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.037364
• LogD (pH = 7.4): 2.1784148
• Log P: 2.1805732
• 摩尔折射率: 107.7957 cm^3
• 极化性: 40.769947 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.78
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3