1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-4-phenoxybutan-1-one

• ChemBase编号: 427452
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CCCOc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)CCCOc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c24-21-18-9-4-5-10-19(18)23(22(21)27)12-14-25(15-13-23)20(26)11-6-16-28-17-7-2-1-3-8-17/h1-5,7-10,21-22,27H,6,11-16,24H2/t21-,22+/m1/s1
• InChIKey: RRPWYCACSIGXEP-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-4-phenoxybutan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-4-phenoxybutan-1-one
• 别名: (2R*,3R*)-3-amino-1'-(4-phenoxybutanoyl)-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): -1.1076405
• LogD (pH = 7.4): 0.12402647
• Log P: 1.8238841
• 摩尔折射率: 108.556 cm^3
• 极化性: 42.74815 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.22
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 5