(2R,3R)-3-amino-1'-(4-methoxybenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 458435
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C21H24N2O3/c1-26-15-8-6-14(7-9-15)20(25)23-12-10-21(11-13-23)17-5-3-2-4-16(17)18(22)19(21)24/h2-9,18-19,24H,10-13,22H2,1H3/t18-,19+/m1/s1
• InChIKey: GVTDNBFHHGJWPK-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-(4-methoxybenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(4-methoxybenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-(4-methoxybenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4537148
• LogD (pH = 7.4): -0.22204787
• Log P: 1.4778098
• 摩尔折射率: 100.2732 cm^3
• 极化性: 38.842022 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.15
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 2