9-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 317178
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3O)oc(cc1)CN1CCCC1
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C19H28N2O4/c22-17-4-3-13-24-19(17)7-11-21(12-8-19)18(23)16-6-5-15(25-16)14-20-9-1-2-10-20/h5-6,17,22H,1-4,7-14H2
• InChIKey: ITOMELJWAYURHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1105025
• LogD (pH = 7.4): -0.36059707
• Log P: 0.25909758
• 摩尔折射率: 95.1505 cm^3
• 极化性: 36.49778 Å^3
• 极化表面积: 66.15 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: 0.56
• LOG S: -2.22
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 3