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

• ChemBase编号: 584554
• 分子式: C24H24N2O2
• 平均质量: 372.45956
• 单一同位素质量: 372.18377802
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1cc3c(cc1)cccc3)CC2
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N
• InChI: InChI=1S/C24H24N2O2/c25-21-19-7-3-4-8-20(19)24(22(21)27)11-13-26(14-12-24)23(28)18-10-9-16-5-1-2-6-17(16)15-18/h1-10,15,21-22,27H,11-14,25H2/t21-,22+/m1/s1
• InChIKey: YOCWKMNEDPKRFM-YADHBBJMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.30656677
• LogD (pH = 7.4): 0.92510015
• Log P: 2.6249578
• 摩尔折射率: 110.2602 cm^3
• 极化性: 43.878464 Å^3
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.9
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 1