2-(cyclopropylmethyl)-8-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 775069
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1CC2(CN(C(=O)CC2)CC2CC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)C(=O)c1nc2n(c1F)cccc2
• InChI: InChI=1S/C21H25FN4O2/c22-19-18(23-16-4-1-2-11-26(16)19)20(28)24-10-3-8-21(13-24)9-7-17(27)25(14-21)12-15-5-6-15/h1-2,4,11,15H,3,5-10,12-14H2
• InChIKey: ABTRGOIPOVAWSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(3-fluoroimidazo[1,2-a]pyridin-2-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2958134
• LogD (pH = 7.4): 1.2958854
• Log P: 1.2958863
• 摩尔折射率: 103.5572 cm^3
• 极化性: 38.808178 Å^3
• 极化表面积: 57.92 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: 3
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.92
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3