tert-butyl (2R,3R)-3-amino-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxylate

• ChemBase编号: 737577
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N)OCc1cnccc1)CCN(C(=O)OC(C)(C)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2OCc1cccnc1)N)OC(C)(C)C
• InChI: InChI=1S/C24H31N3O3/c1-23(2,3)30-22(28)27-13-10-24(11-14-27)19-9-5-4-8-18(19)20(25)21(24)29-16-17-7-6-12-26-15-17/h4-9,12,15,20-21H,10-11,13-14,16,25H2,1-3H3/t20-,21+/m1/s1
• InChIKey: QGFQRYGVDYHEIG-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2R,3R)-3-amino-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxylate
• IUPAC传统名: tert-butyl (2R,3R)-3-amino-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxylate
• 别名: tert-butyl (2R*,3R*)-3-amino-2-(3-pyridinylmethoxy)-2,3-dihydro-1'H-spiro[indene-1,4'-piperidine]-1'-carboxylate

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.89
• LOG S: -2.35
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): -0.36208287
• LogD (pH = 7.4): 1.006071
• Log P: 2.6044846
• 摩尔折射率: 115.7756 cm^3
• 极化性: 45.613457 Å^3
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1