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

• ChemBase编号: 430718
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: C12(c3c([C@@H](NC(=O)c4cnccc4)[C@@H]1OCC)cccc3)CCN(C(=O)c1c[nH]nc1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)c1c[nH]nc1)cccc2
• InChI: InChI=1S/C25H27N5O3/c1-2-33-22-21(29-23(31)17-6-5-11-26-14-17)19-7-3-4-8-20(19)25(22)9-12-30(13-10-25)24(32)18-15-27-28-16-18/h3-8,11,14-16,21-22H,2,9-10,12-13H2,1H3,(H,27,28)(H,29,31)/t21-,22+/m1/s1
• InChIKey: YNMDCJLHNIOQFD-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.973009
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3898623
• LogD (pH = 7.4): 1.3937331
• Log P: 1.3949481
• 摩尔折射率: 124.9546 cm^3
• 极化性: 46.91831 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.67
• LOG S: -5.44
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 3