1-cyclopentyl-4-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-1,4-diazepan-6-ol

• ChemBase编号: 699399
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1CC(CN(CC1)C1CCCC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1nc2n(c1F)cccc2)C1CCCC1
• InChI: InChI=1S/C18H23FN4O2/c19-17-16(20-15-7-3-4-8-23(15)17)18(25)22-10-9-21(11-14(24)12-22)13-5-1-2-6-13/h3-4,7-8,13-14,24H,1-2,5-6,9-12H2
• InChIKey: PFJHPKBFTROMNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-1,4-diazepan-6-ol
• IUPAC传统名: 1-cyclopentyl-4-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-1,4-diazepan-6-ol
• 别名: 1-cyclopentyl-4-[(3-fluoroimidazo[1,2-a]pyridin-2-yl)carbonyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5785419
• LogD (pH = 7.4): 0.19557187
• Log P: 1.0463448
• 摩尔折射率: 93.0329 cm^3
• 极化性: 34.9452 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 2