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

• ChemBase编号: 724692
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CCCc1c[nH]nc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)CCCc1c[nH]nc1
• InChI: InChI=1S/C20H26N4O2/c21-18-15-5-1-2-6-16(15)20(19(18)26)8-10-24(11-9-20)17(25)7-3-4-14-12-22-23-13-14/h1-2,5-6,12-13,18-19,26H,3-4,7-11,21H2,(H,22,23)/t18-,19+/m1/s1
• InChIKey: IDYTYFYKONCGFR-MOPGFXCFSA-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]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: (2R*,3R*)-3-amino-1'-[4-(1H-pyrazol-4-yl)butanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.780073
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1227007
• LogD (pH = 7.4): -0.89089173
• Log P: 0.80896777
• 摩尔折射率: 100.7508 cm^3
• 极化性: 38.87633 Å^3
• 极化表面积: 95.24 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: 3
• Log P: 1.11
• LOG S: -2.73
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 4