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

• ChemBase编号: 566525
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(C(=O)N2CCC3(c4c([C@H]([C@@H]3O)N)cccc4)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C18H22N4O2/c1-11-10-14(21-20-11)17(24)22-8-6-18(7-9-22)13-5-3-2-4-12(13)15(19)16(18)23/h2-5,10,15-16,23H,6-9,19H2,1H3,(H,20,21)/t15-,16+/m1/s1
• InChIKey: ANOWJBCUSNUTKR-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 9.920899
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9401975
• LogD (pH = 7.4): -1.7081679
• Log P: -0.42288977
• 摩尔折射率: 91.9664 cm^3
• 极化性: 34.91113 Å^3
• 极化表面积: 95.24 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 3
• Log P: -0.55
• LOG S: -2.42
• 极化表面积: 95.24 Å^2