N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-1'-(4,4,4-trifluorobutanoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 435475
• 分子式: C26H30F3N3O3
• 平均质量: 489.5299096
• 单一同位素质量: 489.2239265
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)CC)OCc1cnccc1)CCN(C(=O)CCC(F)(F)F)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C26H30F3N3O3/c1-2-21(33)31-23-19-7-3-4-8-20(19)25(24(23)35-17-18-6-5-13-30-16-18)11-14-32(15-12-25)22(34)9-10-26(27,28)29/h3-8,13,16,23-24H,2,9-12,14-15,17H2,1H3,(H,31,33)/t23-,24+/m1/s1
• InChIKey: WNASUAILHAQJKU-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-1'-(4,4,4-trifluorobutanoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-1'-(4,4,4-trifluorobutanoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-2-(3-pyridinylmethoxy)-1'-(4,4,4-trifluorobutanoyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.177182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7257347
• LogD (pH = 7.4): 2.7850564
• Log P: 2.7858822
• 摩尔折射率: 124.4283 cm^3
• 极化性: 47.510654 Å^3
• 极化表面积: 71.53 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: 1.15
• LOG S: -5.8
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6