dimethyl({[5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)furan-2-yl]methyl})amine

• ChemBase编号: 356077
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c1(C(=O)N2CCC3(C=Cc4c3cccc4)CC2)oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)N1CCC2(CC1)C=Cc1c2cccc1)C
• InChI: InChI=1S/C21H24N2O2/c1-22(2)15-17-7-8-19(25-17)20(24)23-13-11-21(12-14-23)10-9-16-5-3-4-6-18(16)21/h3-10H,11-15H2,1-2H3
• InChIKey: NGRUAFUELHNARX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)furan-2-yl]methyl})amine
• IUPAC传统名: dimethyl({[5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)furan-2-yl]methyl})amine
• 别名: N,N-dimethyl-1-[5-(1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)-2-furyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.4821301
• LogD (pH = 7.4): 2.1438737
• Log P: 2.5345929
• 摩尔折射率: 101.3572 cm^3
• 极化性: 37.937668 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.29
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3