N-[(2R,3R)-1'-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase编号: 319429
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: n1(nc(cc1C)C)CC(=O)N1CCC2(c3c([C@@H](NC(=O)c4cnccc4)[C@@H]2OCC)cccc3)CC1
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)Cn1nc(cc1C)C)cccc2
• InChI: InChI=1S/C28H33N5O3/c1-4-36-26-25(30-27(35)21-8-7-13-29-17-21)22-9-5-6-10-23(22)28(26)11-14-32(15-12-28)24(34)18-33-20(3)16-19(2)31-33/h5-10,13,16-17,25-26H,4,11-12,14-15,18H2,1-3H3,(H,30,35)/t25-,26+/m1/s1
• InChIKey: NLUSEQGIAVLPOJ-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• 别名: N-{(2R*,3R*)-1'-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.446833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6623864
• LogD (pH = 7.4): 1.6698599
• Log P: 1.6699561
• 摩尔折射率: 148.7402 cm^3
• 极化性: 52.484062 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -6.18
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4