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

• ChemBase编号: 439277
• 分子式: C29H32N2O4
• 平均质量: 472.57538
• 单一同位素质量: 472.23620751
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(CC2)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCC2(CC1)[C@@H](OC)[C@@H](c1c2cccc1)NC(=O)c1ccco1
• InChI: InChI=1S/C29H32N2O4/c1-33-22-13-11-21(12-14-22)7-5-17-31-18-15-29(16-19-31)24-9-4-3-8-23(24)26(27(29)34-2)30-28(32)25-10-6-20-35-25/h3-14,20,26-27H,15-19H2,1-2H3,(H,30,32)/b7-5+/t26-,27+/m1/s1
• InChIKey: RUKWVIUGMVXJJQ-KSYRPNBMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.320531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0532814
• LogD (pH = 7.4): 2.7456317
• Log P: 4.107524
• 摩尔折射率: 137.5191 cm^3
• 极化性: 52.58134 Å^3
• 极化表面积: 63.94 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: 1
• Log P: 4.04
• LOG S: -5.93
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 5