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

• ChemBase编号: 361583
• 分子式: C27H36N2O3
• 平均质量: 436.58634
• 单一同位素质量: 436.27259302
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OC)cccc3)CCN(Cc1cc(OCC)ccc1)CC2
• Canonical SMILES: CCOc1cccc(c1)CN1CCC2(CC1)[C@@H](OC)[C@@H](c1c2cccc1)NC(=O)C(C)C
• InChI: InChI=1S/C27H36N2O3/c1-5-32-21-10-8-9-20(17-21)18-29-15-13-27(14-16-29)23-12-7-6-11-22(23)24(25(27)31-4)28-26(30)19(2)3/h6-12,17,19,24-25H,5,13-16,18H2,1-4H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: RARFPHWWSCGTGD-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.370395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3876587
• LogD (pH = 7.4): 3.1521368
• Log P: 4.1835175
• 摩尔折射率: 128.0891 cm^3
• 极化性: 50.19074 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.19
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3