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

• ChemBase编号: 482052
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)CC)OCc1cnccc1)CCN(C(=O)CCn1nccc1)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)CCn1cccn1
• InChI: InChI=1S/C28H33N5O3/c1-2-24(34)31-26-22-8-3-4-9-23(22)28(27(26)36-20-21-7-5-13-29-19-21)11-17-32(18-12-28)25(35)10-16-33-15-6-14-30-33/h3-9,13-15,19,26-27H,2,10-12,16-18,20H2,1H3,(H,31,34)/t26-,27+/m1/s1
• InChIKey: CKQXFGBVHMLSME-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.144828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7297815
• LogD (pH = 7.4): 1.7892362
• Log P: 1.7900639
• 摩尔折射率: 147.5188 cm^3
• 极化性: 52.851326 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -5.14
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7