1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one

• ChemBase编号: 499239
• 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)CCc1n[nH]c(c1C)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C21H28N4O2/c1-13-14(2)23-24-17(13)7-8-18(26)25-11-9-21(10-12-25)16-6-4-3-5-15(16)19(22)20(21)27/h3-6,19-20,27H,7-12,22H2,1-2H3,(H,23,24)/t19-,20+/m1/s1
• InChIKey: WMODTTMNOUPQBW-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-(4,5-dimethyl-1H-pyrazol-3-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-(4,5-dimethyl-1H-pyrazol-3-yl)propan-1-one
• 别名: (2R*,3R*)-3-amino-1'-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.921901
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9804658
• LogD (pH = 7.4): -0.74856293
• Log P: 0.95129776
• 摩尔折射率: 105.9169 cm^3
• 极化性: 40.561443 Å^3
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.63
• LOG S: -3.28
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 3