2-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 508728
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1nc2n(c1F)cccc2
• InChI: InChI=1S/C18H21FN4O3/c19-15-14(20-13-4-1-2-8-23(13)15)16(25)22-9-6-18(12-22)5-3-7-21(10-11-24)17(18)26/h1-2,4,8,24H,3,5-7,9-12H2
• InChIKey: FSNDCZIHFWIPJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-fluoroimidazo[1,2-a]pyridin-2-yl)carbonyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26340735
• LogD (pH = 7.4): -0.26333562
• Log P: -0.26333472
• 摩尔折射率: 93.5123 cm^3
• 极化性: 34.702984 Å^3
• 极化表面积: 78.15 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: 4
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.54
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 3