(2R,3R)-3-amino-1'-[2-(ethylamino)pyrimidine-5-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 746103
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1cnc(nc1)NCC)CC2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C20H25N5O2/c1-2-22-19-23-11-13(12-24-19)18(27)25-9-7-20(8-10-25)15-6-4-3-5-14(15)16(21)17(20)26/h3-6,11-12,16-17,26H,2,7-10,21H2,1H3,(H,22,23,24)/t16-,17+/m1/s1
• InChIKey: SKUHFYIDTDHBCY-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-[2-(ethylamino)pyrimidine-5-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-[2-(ethylamino)pyrimidine-5-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.911392
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.711269
• LogD (pH = 7.4): -1.4795159
• Log P: 0.22034279
• 摩尔折射率: 105.3627 cm^3
• 极化性: 39.37123 Å^3
• 极化表面积: 104.37 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: 5
• 质子供体: 3
• Log P: -0.38
• LOG S: -2.87
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 3