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

• ChemBase编号: 638589
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: n1c(n[nH]c1CCC(=O)N1CCC2(c3c(CC2O)cccc3)CC1)Cl
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C18H21ClN4O2/c19-17-20-15(21-22-17)5-6-16(25)23-9-7-18(8-10-23)13-4-2-1-3-12(13)11-14(18)24/h1-4,14,24H,5-11H2,(H,20,21,22)
• InChIKey: UFVPCMZLLGXFAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.375557
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4773538
• LogD (pH = 7.4): 1.4353676
• Log P: 1.4779183
• 摩尔折射率: 97.3829 cm^3
• 极化性: 36.605995 Å^3
• 极化表面积: 82.11 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: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.75
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3