N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[(2E)-3-phenylprop-2-enoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase编号: 329354
• 分子式: C29H36N2O4
• 平均质量: 476.60714
• 单一同位素质量: 476.26750764
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)/C=C/c1ccccc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)/C=C/c1ccccc1)cccc2
• InChI: InChI=1S/C29H36N2O4/c1-21(2)28(33)30-26-23-11-7-8-12-24(23)29(27(26)35-20-19-34-3)15-17-31(18-16-29)25(32)14-13-22-9-5-4-6-10-22/h4-14,21,26-27H,15-20H2,1-3H3,(H,30,33)/b14-13+/t26-,27+/m1/s1
• InChIKey: UQFLLPBSXNWCNV-WUEBPXKCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[(2E)-3-phenylprop-2-enoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[(2E)-3-phenylprop-2-enoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• 别名: N-{(2R*,3R*)-2-(2-methoxyethoxy)-1'-[(2E)-3-phenyl-2-propenoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.332119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7992575
• LogD (pH = 7.4): 3.7992578
• Log P: 3.7992582
• 摩尔折射率: 137.9956 cm^3
• 极化性: 53.397675 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -6.54
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6