1-({5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)cyclopropan-1-amine

• ChemBase编号: 794049
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)C1(CC1)N)CC2
• Canonical SMILES: O=C(C1(N)CC1)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C15H23N5O3S/c1-24(22,23)20-7-2-11-12(18-10-17-11)15(20)5-8-19(9-6-15)13(21)14(16)3-4-14/h10H,2-9,16H2,1H3,(H,17,18)
• InChIKey: FFYBPQTTZPPRMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)cyclopropan-1-amine
• IUPAC传统名: 1-({5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)cyclopropan-1-amine
• 别名: (1-{[5-(methylsulfonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}cyclopropyl)amine

理论计算性质

JChem

• Acid pKa: 12.337853
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.443241
• LogD (pH = 7.4): -3.3498185
• Log P: -2.4178047
• 摩尔折射率: 88.5758 cm^3
• 极化性: 35.183968 Å^3
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.35
• LOG S: -1.93
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 1