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

• ChemBase编号: 316246
• 分子式: C27H34F2N2O3
• 平均质量: 472.5672664
• 单一同位素质量: 472.2537494
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(Cc1c(c(F)ccc1)F)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)Cc1cccc(c1F)F)cccc2
• InChI: InChI=1S/C27H34F2N2O3/c1-18(2)26(32)30-24-20-8-4-5-9-21(20)27(25(24)34-16-15-33-3)11-13-31(14-12-27)17-19-7-6-10-22(28)23(19)29/h4-10,18,24-25H,11-17H2,1-3H3,(H,30,32)/t24-,25+/m1/s1
• InChIKey: WXYFUNVOQHWZHS-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.93101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.566252
• LogD (pH = 7.4): 3.3402574
• Log P: 4.222809
• 摩尔折射率: 128.3536 cm^3
• 极化性: 49.52521 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: 3.99
• LOG S: -5.08
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6