3-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-N-(furan-2-ylmethyl)propanamide

• ChemBase编号: 469593
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: C12(c3c(CC1)cccc3)CCN(CCC(=O)NCc1occc1)CC2
• Canonical SMILES: O=C(NCc1ccco1)CCN1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C21H26N2O2/c24-20(22-16-18-5-3-15-25-18)8-12-23-13-10-21(11-14-23)9-7-17-4-1-2-6-19(17)21/h1-6,15H,7-14,16H2,(H,22,24)
• InChIKey: HJHOKCIEWUWKLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-N-(furan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-N-(furan-2-ylmethyl)propanamide
• 别名: 3-(2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)-N-(2-furylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.959879
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.64729494
• LogD (pH = 7.4): 0.6678178
• Log P: 2.7275505
• 摩尔折射率: 98.9942 cm^3
• 极化性: 38.1626 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.77
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5