(2R,3R)-3-{[2-(1H-indol-3-yl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 583323
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: C12(c3c([C@H]([C@@H]1O)NCCc1c[nH]c4c1cccc4)cccc3)CCNCC2
• Canonical SMILES: O[C@H]1[C@H](NCCc2c[nH]c3c2cccc3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H27N3O/c27-22-21(25-12-9-16-15-26-20-8-4-2-5-17(16)20)18-6-1-3-7-19(18)23(22)10-13-24-14-11-23/h1-8,15,21-22,24-27H,9-14H2/t21-,22+/m1/s1
• InChIKey: AKVDNNNQASYXQU-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-{[2-(1H-indol-3-yl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-{[2-(1H-indol-3-yl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-{[2-(1H-indol-3-yl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.912218
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -3.6653128
• LogD (pH = 7.4): -1.7083477
• Log P: 2.715841
• 摩尔折射率: 108.8023 cm^3
• 极化性: 43.830288 Å^3
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 2.68
• LOG S: -3.12
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 4