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

• ChemBase编号: 323571
• 分子式: C30H40N2O4
• 平均质量: 492.6496
• 单一同位素质量: 492.29880777
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(CC2)C/C=C/c1c(OC)cccc1
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C/C=C/c1ccccc1OC)cccc2
• InChI: InChI=1S/C30H40N2O4/c1-22(2)29(33)31-27-24-12-6-7-13-25(24)30(28(27)36-21-20-34-3)15-18-32(19-16-30)17-9-11-23-10-5-8-14-26(23)35-4/h5-14,22,27-28H,15-21H2,1-4H3,(H,31,33)/b11-9+/t27-,28+/m1/s1
• InChIKey: JVKFHBVSUCWWMV-PIVXENDKSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.88

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 13.464754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4678586
• LogD (pH = 7.4): 3.2081897
• Log P: 4.3896494
• 摩尔折射率: 144.7026 cm^3
• 极化性: 56.2419 Å^3
• 极化表面积: 60.03 Å^2