3-{2-[2-(furan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 726103
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: C1(=O)N(CC(=O)N2C(c3occc3)CCC2)CC2(O1)CCNCC2
• Canonical SMILES: O=C1OC2(CN1CC(=O)N1CCCC1c1ccco1)CCNCC2
• InChI: InChI=1S/C17H23N3O4/c21-15(20-9-1-3-13(20)14-4-2-10-23-14)11-19-12-17(24-16(19)22)5-7-18-8-6-17/h2,4,10,13,18H,1,3,5-9,11-12H2
• InChIKey: KBAYBJODONKBOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(furan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[2-(furan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[2-(2-furyl)pyrrolidin-1-yl]-2-oxoethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.286232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3961148
• LogD (pH = 7.4): -2.4585285
• Log P: -0.19896598
• 摩尔折射率: 85.8748 cm^3
• 极化性: 33.647915 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 1.21
• LOG S: -2.66
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3