3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one

• ChemBase编号: 837563
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)CCn1nnnc1C)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)CCn1nnnc1C)nc[nH]2
• InChI: InChI=1S/C18H28N8O/c1-3-8-25-9-4-15-17(20-13-19-15)18(25)6-11-24(12-7-18)16(27)5-10-26-14(2)21-22-23-26/h13H,3-12H2,1-2H3,(H,19,20)
• InChIKey: XXRVQMLRBAEBGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• IUPAC传统名: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• 别名: 1'-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8899107
• LogD (pH = 7.4): -1.3400255
• Log P: -0.61587125
• 摩尔折射率: 115.4811 cm^3
• 极化性: 38.73989 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.39
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5