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

• ChemBase编号: 365264
• 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)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C20H26N4O2/c1-2-5-13-12-16(23-22-13)19(26)24-10-8-20(9-11-24)15-7-4-3-6-14(15)17(21)18(20)25/h3-4,6-7,12,17-18,25H,2,5,8-11,21H2,1H3,(H,22,23)/t17-,18+/m1/s1
• InChIKey: JJEYPRCLNPKFKH-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-(3-propyl-1H-pyrazole-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(5-propyl-2H-pyrazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 9.855428
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7949601
• LogD (pH = 7.4): -0.5629334
• Log P: 0.7123669
• 摩尔折射率: 101.1943 cm^3
• 极化性: 38.58928 Å^3
• 极化表面积: 95.24 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: 3
• Log P: 0.51
• LOG S: -2.22
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 3