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

• ChemBase编号: 353604
• 分子式: C29H38N2O5
• 平均质量: 494.62242
• 单一同位素质量: 494.27807233
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)Cc1cc(OC)ccc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)Cc1cccc(c1)OC)cccc2
• InChI: InChI=1S/C29H38N2O5/c1-20(2)28(33)30-26-23-10-5-6-11-24(23)29(27(26)36-17-16-34-3)12-14-31(15-13-29)25(32)19-21-8-7-9-22(18-21)35-4/h5-11,18,20,26-27H,12-17,19H2,1-4H3,(H,30,33)/t26-,27+/m1/s1
• InChIKey: SKYJOASBLZZYGP-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.26286
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1164947
• LogD (pH = 7.4): 3.1164944
• Log P: 3.116495
• 摩尔折射率: 138.7645 cm^3
• 极化性: 54.24183 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.36
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6