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

• ChemBase编号: 443724
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)N)cccc3)CCN(C(=O)OC(C)(C)C)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](N)c2c(C31CCN(CC3)C(=O)OC(C)(C)C)cccc2
• InChI: InChI=1S/C21H32N2O4/c1-20(2,3)27-19(24)23-11-9-21(10-12-23)16-8-6-5-7-15(16)17(22)18(21)26-14-13-25-4/h5-8,17-18H,9-14,22H2,1-4H3/t17-,18+/m1/s1
• InChIKey: SSKOTVGLGAWVHW-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8558258
• LogD (pH = 7.4): 0.45269647
• Log P: 2.0507083
• 摩尔折射率: 104.3634 cm^3
• 极化性: 41.302082 Å^3
• 极化表面积: 74.02 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -2.56
• 极化表面积: 74.02 Å^2
• 可自由旋转的化学键: 6