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

• ChemBase编号: 454065
• 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)CCc1cnccc1
• Canonical SMILES: Cc1noc(c1)CN1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C21H28N4O2/c1-17-13-19(27-23-17)15-24-11-7-21(8-12-24)6-4-20(26)25(16-21)10-5-18-3-2-9-22-14-18/h2-3,9,13-14H,4-8,10-12,15-16H2,1H3
• InChIKey: FDBPXZTZSVONJO-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-3-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-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-methylisoxazol-5-yl)methyl]-2-(2-pyridin-3-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): -1.6613231
• LogD (pH = 7.4): 0.20125057
• Log P: 1.0105646
• 摩尔折射率: 104.8845 cm^3
• 极化性: 40.14239 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