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

• ChemBase编号: 342194
• 分子式: C28H29ClN2O2
• 平均质量: 460.99506
• 单一同位素质量: 460.19175586
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)Cc1ccccc1)O)CCN(Cc1c(Cl)cccc1)CC2
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1ccccc1Cl)Cc1ccccc1
• InChI: InChI=1S/C28H29ClN2O2/c29-24-13-7-4-10-21(24)19-31-16-14-28(15-17-31)23-12-6-5-11-22(23)26(27(28)33)30-25(32)18-20-8-2-1-3-9-20/h1-13,26-27,33H,14-19H2,(H,30,32)/t26-,27+/m1/s1
• InChIKey: INORMWYRYSGLRG-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.891404
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9114463
• LogD (pH = 7.4): 3.685518
• Log P: 4.5361166
• 摩尔折射率: 132.4514 cm^3
• 极化性: 51.690598 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.67
• LOG S: -5.5
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5