9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 764714
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1onc(c1)C)CC2)CCc1ccncc1
• Canonical SMILES: Cc1noc(c1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C21H28N4O2/c1-17-14-19(27-23-17)15-24-12-7-21(8-13-24)6-2-20(26)25(16-21)11-5-18-3-9-22-10-4-18/h3-4,9-10,14H,2,5-8,11-13,15-16H2,1H3
• InChIKey: SHBPMVCJDCJFCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-methylisoxazol-5-yl)methyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.686735
• LogD (pH = 7.4): 0.20081975
• Log P: 1.0105646
• 摩尔折射率: 104.8845 cm^3
• 极化性: 40.142235 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -1.42
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5