N-[(2R,3R)-2-methoxy-1'-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide

• ChemBase编号: 453616
• 分子式: C29H30N4O3
• 平均质量: 482.5735
• 单一同位素质量: 482.23179084
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(Cc1c(n[nH]c1)c1ccccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1c[nH]nc1c1ccccc1)cccc2
• InChI: InChI=1S/C29H30N4O3/c1-35-27-26(31-28(34)24-12-7-17-36-24)22-10-5-6-11-23(22)29(27)13-15-33(16-14-29)19-21-18-30-32-25(21)20-8-3-2-4-9-20/h2-12,17-18,26-27H,13-16,19H2,1H3,(H,30,32)(H,31,34)/t26-,27+/m1/s1
• InChIKey: BTVHTOHYOLWHIX-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.247999
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2841421
• LogD (pH = 7.4): 3.0565102
• Log P: 3.9925392
• 摩尔折射率: 139.1889 cm^3
• 极化性: 54.30869 Å^3
• 极化表面积: 83.39 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: 5
• 质子供体: 2
• Log P: 3.6
• LOG S: -4.15
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 5