(2R,3R)-3-amino-1'-(2-methylpyrimidin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 462030
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(c1nc(ncc1)C)CC2
• Canonical SMILES: Cc1nccc(n1)N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N
• InChI: InChI=1S/C18H22N4O/c1-12-20-9-6-15(21-12)22-10-7-18(8-11-22)14-5-3-2-4-13(14)16(19)17(18)23/h2-6,9,16-17,23H,7-8,10-11,19H2,1H3/t16-,17+/m1/s1
• InChIKey: JACBLZGHPYCOQC-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.919512
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0983856
• LogD (pH = 7.4): 0.06778353
• Log P: 1.8244573
• 摩尔折射率: 90.969 cm^3
• 极化性: 34.52654 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 1
• 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: -1.29
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 1