2-cyclopentyl-8-(3-fluoropyridin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 334269
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: N1(C(=O)CCC2(C1)CN(c1c(F)cncc1)CCC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCCN(C2)c1ccncc1F
• InChI: InChI=1S/C19H26FN3O/c20-16-12-21-10-7-17(16)22-11-3-8-19(13-22)9-6-18(24)23(14-19)15-4-1-2-5-15/h7,10,12,15H,1-6,8-9,11,13-14H2
• InChIKey: QVWMEZCFZWFDTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-(3-fluoropyridin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-(3-fluoropyridin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-(3-fluoro-4-pyridinyl)-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): 1.7240679
• LogD (pH = 7.4): 2.3669558
• Log P: 2.4014719
• 摩尔折射率: 91.9674 cm^3
• 极化性: 35.040516 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.17
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2