N-[(2R,3R)-1'-(1-ethyl-1H-pyrazole-4-carbonyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 468723
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: c1(C(=O)N2CCC3([C@H]([C@@H](c4c3cccc4)NC(=O)CC)OCc3cnccc3)CC2)cn(nc1)CC
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)c1cnn(c1)CC
• InChI: InChI=1S/C28H33N5O3/c1-3-24(34)31-25-22-9-5-6-10-23(22)28(26(25)36-19-20-8-7-13-29-16-20)11-14-32(15-12-28)27(35)21-17-30-33(4-2)18-21/h5-10,13,16-18,25-26H,3-4,11-12,14-15,19H2,1-2H3,(H,31,34)/t25-,26+/m1/s1
• InChIKey: KAJLTEDCGQGNTQ-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(1-ethyl-1H-pyrazole-4-carbonyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-1'-(1-ethylpyrazole-4-carbonyl)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-1'-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-2-(3-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.897212
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0292983
• LogD (pH = 7.4): 2.0886319
• Log P: 2.0894587
• 摩尔折射率: 148.7396 cm^3
• 极化性: 52.561947 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: 1.66
• LOG S: -6.16
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5