(2R,3R)-3-amino-1'-(6-ethylpyrimidin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 693119
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(c1cc(ncn1)CC)CC2
• Canonical SMILES: CCc1ncnc(c1)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C19H24N4O/c1-2-13-11-16(22-12-21-13)23-9-7-19(8-10-23)15-6-4-3-5-14(15)17(20)18(19)24/h3-6,11-12,17-18,24H,2,7-10,20H2,1H3/t17-,18+/m1/s1
• InChIKey: ZQCITVSPTRGLJP-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-(6-ethylpyrimidin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(6-ethylpyrimidin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-(6-ethyl-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): -1.4517715
• LogD (pH = 7.4): 0.22275811
• Log P: 1.9483857
• 摩尔折射率: 95.563 cm^3
• 极化性: 36.367085 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.0
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 2