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

• ChemBase编号: 355349
• 分子式: C29H36N4O2
• 平均质量: 472.62174
• 单一同位素质量: 472.28382641
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(Cc1c(nn(c1)CC)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)Cc1cn(nc1C)CC)cccc2
• InChI: InChI=1S/C29H36N4O2/c1-4-33-20-23(21(2)31-33)19-32-16-14-29(15-17-32)25-13-9-8-12-24(25)27(28(29)35-3)30-26(34)18-22-10-6-5-7-11-22/h5-13,20,27-28H,4,14-19H2,1-3H3,(H,30,34)/t27-,28+/m1/s1
• InChIKey: WBCULQTYNTUSMF-IZLXSDGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0994835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.765933
• LogD (pH = 7.4): 2.537695
• Log P: 3.4912364
• 摩尔折射率: 150.6413 cm^3
• 极化性: 53.91277 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.45
• LOG S: -5.9
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5