2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(pyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 731709
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)c2ccncc2)CC3)c(onc1C)C
• Canonical SMILES: O=C(c1ccncc1)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H24N4O3/c1-14-17(15(2)27-22-14)12-24-13-20(11-18(24)25)5-9-23(10-6-20)19(26)16-3-7-21-8-4-16/h3-4,7-8H,5-6,9-13H2,1-2H3
• InChIKey: UKRKZOLAQWTCMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(pyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(pyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-isonicotinoyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.089424126
• LogD (pH = 7.4): -0.08654634
• Log P: -0.086509496
• 摩尔折射率: 101.1298 cm^3
• 极化性: 37.734287 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.84
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3