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

• ChemBase编号: 731906
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CCCn1nc(cc1C)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)CCCn1nc(cc1C)C
• InChI: InChI=1S/C22H30N4O2/c1-15-14-16(2)26(24-15)11-5-8-19(27)25-12-9-22(10-13-25)18-7-4-3-6-17(18)20(23)21(22)28/h3-4,6-7,14,20-21,28H,5,8-13,23H2,1-2H3/t20-,21+/m1/s1
• InChIKey: ZBYAPFWXGLWOHB-RTWAWAEBSA-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-(3,5-dimethyl-1H-pyrazol-1-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-(3,5-dimethylpyrazol-1-yl)butan-1-one
• 别名: (2R*,3R*)-3-amino-1'-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-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): -2.1942394
• LogD (pH = 7.4): -0.95954937
• Log P: 0.7403469
• 摩尔折射率: 120.7374 cm^3
• 极化性: 42.40077 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: 1.78
• LOG S: -3.51
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 4