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

• ChemBase编号: 737890
• 分子式: C18H24N8O2
• 平均质量: 384.43556
• 单一同位素质量: 384.20222205
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)[C@@H](n1nnnc1)C)CC2
• Canonical SMILES: O=C([C@@H](n1cnnn1)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C18H24N8O2/c1-12(26-11-21-22-23-26)16(27)24-8-5-18(6-9-24)15-14(19-10-20-15)4-7-25(18)17(28)13-2-3-13/h10-13H,2-9H2,1H3,(H,19,20)/t12-/m0/s1
• InChIKey: NHOLJCGPOWUZRZ-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7343779
• LogD (pH = 7.4): -1.2919185
• Log P: -1.2798243
• 摩尔折射率: 113.2327 cm^3
• 极化性: 37.91993 Å^3
• 极化表面积: 112.9 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: 6
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.88
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 3