N-[(2R,3R)-1'-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide

• ChemBase编号: 435937
• 分子式: C29H32N2O5
• 平均质量: 488.57478
• 单一同位素质量: 488.23112213
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(CC2)C/C=C/c1cc(c(cc1)O)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)C/C=C/c1ccc(c(c1)OC)O)cccc2
• InChI: InChI=1S/C29H32N2O5/c1-34-25-19-20(11-12-23(25)32)7-5-15-31-16-13-29(14-17-31)22-9-4-3-8-21(22)26(27(29)35-2)30-28(33)24-10-6-18-36-24/h3-12,18-19,26-27,32H,13-17H2,1-2H3,(H,30,33)/b7-5+/t26-,27+/m1/s1
• InChIKey: UQDPYIVWSCETHA-KSYRPNBMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• 别名: N-{(2R*,3R*)-1'-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-furamide

理论计算性质

JChem

• Acid pKa: 10.012477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.80444634
• LogD (pH = 7.4): 2.5189235
• Log P: 3.5964496
• 摩尔折射率: 139.5 cm^3
• 极化性: 53.18732 Å^3
• 极化表面积: 84.17 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: 6
• 质子供体: 2
• Log P: 3.3
• LOG S: -5.86
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 5