9-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 702983
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: C1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ncccc3)CC2)ON=C(C1)C(C)C
• Canonical SMILES: O=C(C1ON=C(C1)C(C)C)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccn1
• InChI: InChI=1S/C22H30N4O3/c1-16(2)18-13-19(29-24-18)21(28)25-11-8-22(9-12-25)7-6-20(27)26(15-22)14-17-5-3-4-10-23-17/h3-5,10,16,19H,6-9,11-15H2,1-2H3
• InChIKey: MFIUJFAGXROVOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.383072
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4496651
• LogD (pH = 7.4): 1.4783764
• Log P: 1.4787493
• 摩尔折射率: 108.3816 cm^3
• 极化性: 42.40241 Å^3
• 极化表面积: 75.1 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: 1.6
• LOG S: -2.17
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 4