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

• ChemBase编号: 364739
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c1(C(=O)N2CCC3([C@H]([C@@H](c4c3cccc4)NC(=O)C)OCc3ncccc3)CC2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2OCc1ccccn1)NC(=O)C
• InChI: InChI=1S/C27H31N5O3/c1-3-32-17-20(16-29-32)26(34)31-14-11-27(12-15-31)23-10-5-4-9-22(23)24(30-19(2)33)25(27)35-18-21-8-6-7-13-28-21/h4-10,13,16-17,24-25H,3,11-12,14-15,18H2,1-2H3,(H,30,33)/t24-,25+/m1/s1
• InChIKey: RHIGTZVPFLTFET-RPBOFIJWSA-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-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-1'-(1-ethylpyrazole-4-carbonyl)-2-(pyridin-2-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-[(2R*,3R*)-1'-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-2-(2-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.937962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4622431
• LogD (pH = 7.4): 1.47029
• Log P: 1.4703947
• 摩尔折射率: 143.5905 cm^3
• 极化性: 50.723885 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: 1.13
• LOG S: -5.66
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5