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

• ChemBase编号: 340592
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)Cc1c[nH]c3c1cccc3)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H25N3O2/c24-21-17-6-1-3-7-18(17)23(22(21)28)9-11-26(12-10-23)20(27)13-15-14-25-19-8-4-2-5-16(15)19/h1-8,14,21-22,25,28H,9-13,24H2/t21-,22+/m1/s1
• InChIKey: QXVIPCUSZWIUNU-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]-2-(1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(1H-indol-3-yl)ethanone
• 别名: (2R*,3R*)-3-amino-1'-(1H-indol-3-ylacetyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• 摩尔折射率: 108.9479 cm^3
• 极化性: 43.613853 Å^3
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.925384
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.2171161
• LogD (pH = 7.4): 0.014550766
• Log P: 1.7144084

Provided by Chembridge

• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 3
• Log P: 2.02
• LOG S: -3.66