2-cyclopentyl-9-(3-fluoropyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 499411
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: C(=O)(c1ncccc1F)N1CCC2(CN(C(=O)CC2)C2CCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)C(=O)c1ncccc1F
• InChI: InChI=1S/C20H26FN3O2/c21-16-6-3-11-22-18(16)19(26)23-12-9-20(10-13-23)8-7-17(25)24(14-20)15-4-1-2-5-15/h3,6,11,15H,1-2,4-5,7-10,12-14H2
• InChIKey: VNGVEPAYOVXUMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-(3-fluoropyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-(3-fluoropyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[(3-fluoropyridin-2-yl)carbonyl]-2,9-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): 1.8213624
• LogD (pH = 7.4): 1.8213633
• Log P: 1.8213633
• 摩尔折射率: 96.1926 cm^3
• 极化性: 36.777794 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.56
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2