2-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 467849
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)CC2(C(=O)NCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCNC2=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H27N3O3/c23-17(22-11-7-19(14-22)6-2-8-20-18(19)24)15-4-9-21(10-5-15)13-16-3-1-12-25-16/h1,3,12,15H,2,4-11,13-14H2,(H,20,24)
• InChIKey: LNUOTKOVTMAHHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.450789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2525477
• LogD (pH = 7.4): -0.47877178
• Log P: 0.41664237
• 摩尔折射率: 94.7053 cm^3
• 极化性: 36.59205 Å^3
• 极化表面积: 65.79 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: -0.07
• LOG S: -2.97
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 3