N-[(2R,3R)-1'-[2-(3-fluorophenyl)acetyl]-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 570784
• 分子式: C29H30FN3O3
• 平均质量: 487.5652032
• 单一同位素质量: 487.22712006
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccncc1)CCN(C(=O)Cc1cc(F)ccc1)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccncc1)CCN(CC2)C(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C29H30FN3O3/c1-20(34)32-27-24-7-2-3-8-25(24)29(28(27)36-19-21-9-13-31-14-10-21)11-15-33(16-12-29)26(35)18-22-5-4-6-23(30)17-22/h2-10,13-14,17,27-28H,11-12,15-16,18-19H2,1H3,(H,32,34)/t27-,28+/m1/s1
• InChIKey: FYWFLJBSCZIDEZ-IZLXSDGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.115368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6226945
• LogD (pH = 7.4): 2.7255905
• Log P: 2.727122
• 摩尔折射率: 134.7285 cm^3
• 极化性: 52.011368 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.41
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6