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

• ChemBase编号: 457349
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)N2CCC3(c4c([C@H]([C@@H]3O)N)cccc4)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C21H28N4O2/c1-3-10-25-14(2)16(13-23-25)20(27)24-11-8-21(9-12-24)17-7-5-4-6-15(17)18(22)19(21)26/h4-7,13,18-19,26H,3,8-12,22H2,1-2H3/t18-,19+/m1/s1
• InChIKey: AYODAESVIKINQO-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(5-methyl-1-propylpyrazole-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-[(5-methyl-1-propyl-1H-pyrazol-4-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): -1.7893356
• LogD (pH = 7.4): -0.5576254
• Log P: 1.1422328
• 摩尔折射率: 117.1357 cm^3
• 极化性: 40.34957 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: 0.98
• LOG S: -2.72
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 3