4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-1-(furan-3-carbonyl)piperidine

• ChemBase编号: 439402
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C(=O)(c1cocc1)N1CCC(C2CN(CC(C)(C)C)CC2)CC1
• Canonical SMILES: O=C(c1cocc1)N1CCC(CC1)C1CCN(C1)CC(C)(C)C
• InChI: InChI=1S/C19H30N2O2/c1-19(2,3)14-20-8-4-16(12-20)15-5-9-21(10-6-15)18(22)17-7-11-23-13-17/h7,11,13,15-16H,4-6,8-10,12,14H2,1-3H3
• InChIKey: YDTUHCDHPUKPDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-1-(furan-3-carbonyl)piperidine
• IUPAC传统名: 4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-1-(furan-3-carbonyl)piperidine
• 别名: 4-[1-(2,2-dimethylpropyl)-3-pyrrolidinyl]-1-(3-furoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.7118675
• LogD (pH = 7.4): -0.25961906
• Log P: 2.7792494
• 摩尔折射率: 93.2726 cm^3
• 极化性: 35.877705 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.02
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4