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]propanamide

• ChemBase编号: 702440
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CC)cccc3)CCN(CC2)C/C=C/c1cc(c(cc1)O)OC
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)C/C=C/c1ccc(c(c1)OC)O
• InChI: InChI=1S/C27H34N2O4/c1-4-24(31)28-25-20-9-5-6-10-21(20)27(26(25)33-3)13-16-29(17-14-27)15-7-8-19-11-12-22(30)23(18-19)32-2/h5-12,18,25-26,30H,4,13-17H2,1-3H3,(H,28,31)/b8-7+/t25-,26+/m1/s1
• InChIKey: MOLPXPQQLRNHOM-WLGYTFNTSA-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]propanamide
• 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]propanamide
• 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}propanamide

理论计算性质

JChem

• Acid pKa: 10.014446
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5905465
• LogD (pH = 7.4): 2.3050249
• Log P: 3.3827653
• 摩尔折射率: 131.0655 cm^3
• 极化性: 50.622547 Å^3
• 极化表面积: 71.03 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: 2.99
• LOG S: -4.79
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4