8-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 836578
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1CCN(Cc3occc3)CC1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)OC(=O)N(C2)C)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H27N3O4/c1-20-14-19(26-18(20)24)6-10-22(11-7-19)17(23)15-4-8-21(9-5-15)13-16-3-2-12-25-16/h2-3,12,15H,4-11,13-14H2,1H3
• InChIKey: DYKSQBGVUNRHNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3555453
• LogD (pH = 7.4): -0.58176935
• Log P: 0.31364477
• 摩尔折射率: 96.2556 cm^3
• 极化性: 37.311718 Å^3
• 极化表面积: 66.23 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: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.83
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 3