3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]propan-1-one

• ChemBase编号: 530218
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)CCc1nc([nH]n1)N)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C18H24N6O2/c19-15-11-3-1-2-4-12(11)18(16(15)26)7-9-24(10-8-18)14(25)6-5-13-21-17(20)23-22-13/h1-4,15-16,26H,5-10,19H2,(H3,20,21,22,23)/t15-,16+/m1/s1
• InChIKey: GPQKDVIOEBNREQ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]propan-1-one
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]propan-1-one
• 别名: (2R*,3R*)-3-amino-1'-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 8.368208
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.1150117
• LogD (pH = 7.4): -1.7310481
• Log P: -0.9641972
• 摩尔折射率: 99.1067 cm^3
• 极化性: 37.310776 Å^3
• 极化表面积: 134.15 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: 4
• Log P: -0.52
• LOG S: -2.67
• 极化表面积: 134.15 Å^2
• 可自由旋转的化学键: 3