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

• ChemBase编号: 419454
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(C(=O)CCc1cn(nc1)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)C(=O)CCc1cnn(c1)C)cccc2
• InChI: InChI=1S/C29H34N4O3/c1-32-20-22(19-30-32)12-13-26(35)33-16-14-29(15-17-33)24-11-7-6-10-23(24)27(28(29)36-2)31-25(34)18-21-8-4-3-5-9-21/h3-11,19-20,27-28H,12-18H2,1-2H3,(H,31,34)/t27-,28+/m1/s1
• InChIKey: FLOMWOMQIQETJT-IZLXSDGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.257225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7842846
• LogD (pH = 7.4): 2.7843862
• Log P: 2.784388
• 摩尔折射率: 150.2827 cm^3
• 极化性: 53.667583 Å^3
• 极化表面积: 76.46 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: 1.38
• LOG S: -6.29
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6