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

• ChemBase编号: 541065
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2CCC3(c4c([C@H]([C@@H]3O)N)cccc4)CC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C20H26N4O2/c1-2-11-24-16(7-10-22-24)19(26)23-12-8-20(9-13-23)15-6-4-3-5-14(15)17(21)18(20)25/h3-7,10,17-18,25H,2,8-9,11-13,21H2,1H3/t17-,18+/m1/s1
• InChIKey: BOAIWVHIQBXZQE-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-(1-propyl-1H-pyrazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(2-propylpyrazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-[(1-propyl-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): -2.0688658
• LogD (pH = 7.4): -0.83718526
• Log P: 0.86267257
• 摩尔折射率: 111.8635 cm^3
• 极化性: 38.588974 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: -0.1
• LOG S: -3.01
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 3