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

• ChemBase编号: 586315
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: C12(c3c([C@@H](NC(=O)c4cnccc4)[C@@H]1OCC)cccc3)CCN(C(=O)CCc1cn(nc1)C)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)CCc1cnn(c1)C)cccc2
• InChI: InChI=1S/C28H33N5O3/c1-3-36-26-25(31-27(35)21-7-6-14-29-18-21)22-8-4-5-9-23(22)28(26)12-15-33(16-13-28)24(34)11-10-20-17-30-32(2)19-20/h4-9,14,17-19,25-26H,3,10-13,15-16H2,1-2H3,(H,31,35)/t25-,26+/m1/s1
• InChIKey: OUBDCJFFYKTGRM-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.547475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9382025
• LogD (pH = 7.4): 1.9432926
• Log P: 1.9433582
• 摩尔折射率: 148.823 cm^3
• 极化性: 52.560802 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -5.85
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5