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

• ChemBase编号: 323049
• 分子式: C26H33ClN2O3
• 平均质量: 457.00482
• 单一同位素质量: 456.21797061
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(Cc1cc(Cl)ccc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1cccc(c1)Cl)cccc2
• InChI: InChI=1S/C26H33ClN2O3/c1-3-23(30)28-24-21-9-4-5-10-22(21)26(25(24)32-16-15-31-2)11-13-29(14-12-26)18-19-7-6-8-20(27)17-19/h4-10,17,24-25H,3,11-16,18H2,1-2H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: MZJBETMKTCOFMT-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.387589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2113383
• LogD (pH = 7.4): 2.9768944
• Log P: 3.9984634
• 摩尔折射率: 128.1511 cm^3
• 极化性: 50.217373 Å^3
• 极化表面积: 50.8 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: 4.17
• LOG S: -4.93
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6