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

• ChemBase编号: 480682
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C(n1cncc1)C)CC2
• Canonical SMILES: O=C(C(n1cncc1)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C20H26N6O2/c1-14(25-11-7-21-13-25)18(27)24-9-5-20(6-10-24)17-16(22-12-23-17)4-8-26(20)19(28)15-2-3-15/h7,11-15H,2-6,8-10H2,1H3,(H,22,23)
• InChIKey: HSVSQUCSZAIGJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(imidazol-1-yl)propan-1-one
• 别名: 5-(cyclopropylcarbonyl)-1'-[2-(1H-imidazol-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: 12.349972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5288233
• LogD (pH = 7.4): -0.6224178
• Log P: -0.55408406
• 摩尔折射率: 103.6076 cm^3
• 极化性: 39.59716 Å^3
• 极化表面积: 87.12 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: -0.13
• LOG S: -3.19
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3