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

• ChemBase编号: 388186
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3cnccc3)CC2)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c1-16-13-18(28-23-16)20(27)24-11-7-21(8-12-24)6-4-19(26)25(15-21)10-5-17-3-2-9-22-14-17/h2-3,9,13-14H,4-8,10-12,15H2,1H3
• InChIKey: MJHSSRSWMATQPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-methyl-1,2-oxazole-5-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-methyl-1,2-oxazole-5-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-methylisoxazol-5-yl)carbonyl]-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): 0.27627838
• LogD (pH = 7.4): 0.36585483
• Log P: 0.36716017
• 摩尔折射率: 105.2136 cm^3
• 极化性: 39.654144 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.54
• LOG S: -1.54
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4