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

• ChemBase编号: 621005
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OCC)cccc3)CCN(Cc1c(n[nH]c1)c1ccccc1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1c[nH]nc1c1ccccc1)cccc2
• InChI: InChI=1S/C30H32N4O3/c1-2-36-28-27(32-29(35)25-13-8-18-37-25)23-11-6-7-12-24(23)30(28)14-16-34(17-15-30)20-22-19-31-33-26(22)21-9-4-3-5-10-21/h3-13,18-19,27-28H,2,14-17,20H2,1H3,(H,31,33)(H,32,35)/t27-,28+/m1/s1
• InChIKey: ZSGVEMMYJGKURO-IZLXSDGUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-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-ethoxy-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-ethoxy-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: 12.29532
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6409498
• LogD (pH = 7.4): 3.4133189
• Log P: 4.349347
• 摩尔折射率: 143.9375 cm^3
• 极化性: 56.152653 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.13
• LOG S: -4.55
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 5