8-(3-methyl-1,2-oxazole-5-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 713770
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CCC2)onc(c1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCCN(C2)C(=O)c2onc(c2)C)CCC1=O
• InChI: InChI=1S/C20H25N5O3/c1-14-8-17(28-23-14)19(27)24-7-3-5-20(12-24)6-4-18(26)25(13-20)11-16-10-21-15(2)9-22-16/h8-10H,3-7,11-13H2,1-2H3
• InChIKey: NBXWLHSDWWXHPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methyl-1,2-oxazole-5-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3-methyl-1,2-oxazole-5-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(3-methylisoxazol-5-yl)carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7704402
• LogD (pH = 7.4): -0.7704241
• Log P: -0.77042395
• 摩尔折射率: 102.217 cm^3
• 极化性: 38.717464 Å^3
• 极化表面积: 92.43 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: 6
• 质子供体: 0
• Log P: -1.5
• LOG S: -2.02
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 3