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

• ChemBase编号: 718480
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CCn1c(ncc1)CC)CC2
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C21H28N4O2/c1-2-17-23-10-14-24(17)11-7-18(26)25-12-8-21(9-13-25)16-6-4-3-5-15(16)19(22)20(21)27/h3-6,10,14,19-20,27H,2,7-9,11-13,22H2,1H3/t19-,20+/m1/s1
• InChIKey: ITGODZPNILVOPS-UXHICEINSA-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]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
• 别名: (2R*,3R*)-3-amino-1'-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-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): -3.3037786
• LogD (pH = 7.4): -1.2750969
• Log P: 0.6217008
• 摩尔折射率: 104.2569 cm^3
• 极化性: 40.646606 Å^3
• 极化表面积: 84.38 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: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.64
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 4