(2R,3R)-3-amino-1'-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 832543
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)C(C)C
• InChI: InChI=1S/C22H30N4O2/c1-4-26-18(13-17(24-26)14(2)3)21(28)25-11-9-22(10-12-25)16-8-6-5-7-15(16)19(23)20(22)27/h5-8,13-14,19-20,27H,4,9-12,23H2,1-3H3/t19-,20+/m1/s1
• InChIKey: OVZYLSFHFSDIEE-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-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): -1.2165512
• LogD (pH = 7.4): 0.015183957
• Log P: 1.7150425
• 摩尔折射率: 121.1324 cm^3
• 极化性: 42.18927 Å^3
• 极化表面积: 84.38 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: 2
• Log P: 0.71
• LOG S: -2.6
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 3