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

• ChemBase编号: 368208
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: c1(C(=O)N2CCC3(c4c([C@@H](NC(=O)c5cnccc5)[C@@H]3OCC)cccc4)CC2)cn(nc1)C(C)C
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)c1cnn(c1)C(C)C)cccc2
• InChI: InChI=1S/C28H33N5O3/c1-4-36-25-24(31-26(34)20-8-7-13-29-16-20)22-9-5-6-10-23(22)28(25)11-14-32(15-12-28)27(35)21-17-30-33(18-21)19(2)3/h5-10,13,16-19,24-25H,4,11-12,14-15H2,1-3H3,(H,31,34)/t24-,25+/m1/s1
• InChIKey: GJZHJALTVHPWOV-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-[1-(propan-2-yl)-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'-(1-isopropylpyrazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• 别名: N-{(2R*,3R*)-2-ethoxy-1'-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.2923155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2869427
• LogD (pH = 7.4): 2.2919424
• Log P: 2.2920072
• 摩尔折射率: 149.338 cm^3
• 极化性: 52.35313 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: 2.4
• LOG S: -6.59
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 3