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

• ChemBase编号: 575459
• 分子式: C28H36N2O5
• 平均质量: 480.59584
• 单一同位素质量: 480.26242226
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(C(=O)Cc1c(OC)cccc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)Cc1ccccc1OC)cccc2
• InChI: InChI=1S/C28H36N2O5/c1-4-24(31)29-26-21-10-6-7-11-22(21)28(27(26)35-18-17-33-2)13-15-30(16-14-28)25(32)19-20-9-5-8-12-23(20)34-3/h5-12,26-27H,4,13-19H2,1-3H3,(H,29,31)/t26-,27+/m1/s1
• InChIKey: QCMDRCTWWADWKB-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.244183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5735085
• LogD (pH = 7.4): 2.573508
• Log P: 2.5735085
• 摩尔折射率: 134.19 cm^3
• 极化性: 52.40186 Å^3
• 极化表面积: 77.1 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.04
• 极化表面积: 77.1 Å^2