N-[(2R,3R)-1'-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase编号: 625356
• 分子式: C29H32N2O4
• 平均质量: 472.57538
• 单一同位素质量: 472.23620751
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)COc1ccccc1)O)CCN(C/C(=C/c1occc1)/C)CC2
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C/C(=C/c1ccco1)/C)COc1ccccc1
• InChI: InChI=1S/C29H32N2O4/c1-21(18-23-10-7-17-34-23)19-31-15-13-29(14-16-31)25-12-6-5-11-24(25)27(28(29)33)30-26(32)20-35-22-8-3-2-4-9-22/h2-12,17-18,27-28,33H,13-16,19-20H2,1H3,(H,30,32)/b21-18+/t27-,28+/m1/s1
• InChIKey: UOISJQUDVOFOPX-SDSRPMJQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• 别名: N-{(2R*,3R*)-1'-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.699038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.77488565
• LogD (pH = 7.4): 2.5439758
• Log P: 3.5281591
• 摩尔折射率: 135.8783 cm^3
• 极化性: 52.72486 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.16
• LOG S: -4.81
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 7