6-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 680678
• 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(c1nc(C(=O)N(C)C)cnc1)CC2
• Canonical SMILES: CN(C(=O)c1cncc(n1)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)C
• InChI: InChI=1S/C20H25N5O2/c1-24(2)19(27)15-11-22-12-16(23-15)25-9-7-20(8-10-25)14-6-4-3-5-13(14)17(21)18(20)26/h3-6,11-12,17-18,26H,7-10,21H2,1-2H3/t17-,18+/m1/s1
• InChIKey: ZTOWBNAUPXFXRQ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-[(2R*,3R*)-3-amino-2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]-N,N-dimethyl-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.919512
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6463716
• LogD (pH = 7.4): -1.4265416
• Log P: 0.2884879
• 摩尔折射率: 103.8663 cm^3
• 极化性: 39.296024 Å^3
• 极化表面积: 95.58 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: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.36
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 2