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

• ChemBase编号: 675286
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)CCn1nc(c(c1C)C)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C20H30N6O/c1-14-15(2)23-26(16(14)3)10-6-18(27)25-11-7-20(8-12-25)19-17(21-13-22-19)5-9-24(20)4/h13H,5-12H2,1-4H3,(H,21,22)
• InChIKey: NQTUMVFJFHYWMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(trimethylpyrazol-1-yl)propan-1-one
• 别名: 5-methyl-1'-[3-(3,4,5-trimethyl-1H-pyrazol-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: 12.95562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.485421
• LogD (pH = 7.4): -0.076737516
• Log P: 0.27448073
• 摩尔折射率: 117.977 cm^3
• 极化性: 40.291233 Å^3
• 极化表面积: 70.05 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: 1
• Log P: 1.54
• LOG S: -3.22
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3