N-[(2R,3R)-2-methoxy-1'-[3-(1H-pyrazol-1-yl)propyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide

• ChemBase编号: 322929
• 分子式: C28H34N4O2
• 平均质量: 458.59516
• 单一同位素质量: 458.26817635
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(CC2)CCCn1nccc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)CCCn1cccn1)cccc2
• InChI: InChI=1S/C28H34N4O2/c1-34-27-26(30-25(33)21-22-9-3-2-4-10-22)23-11-5-6-12-24(23)28(27)13-19-31(20-14-28)16-8-18-32-17-7-15-29-32/h2-7,9-12,15,17,26-27H,8,13-14,16,18-21H2,1H3,(H,30,33)/t26-,27+/m1/s1
• InChIKey: VHLQNRPXPOXPFT-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-[3-(1H-pyrazol-1-yl)propyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-[3-(pyrazol-1-yl)propyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[3-(1H-pyrazol-1-yl)propyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.396844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.284748
• LogD (pH = 7.4): 0.84888434
• Log P: 3.140266
• 摩尔折射率: 145.643 cm^3
• 极化性: 52.15451 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.61
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7