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

• ChemBase编号: 338970
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)[C@H]1N(C(=O)C)CCC1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)[C@@H]1CCCN1C(=O)C)nc[nH]2
• InChI: InChI=1S/C20H29N5O3/c1-3-17(27)25-10-6-15-18(22-13-21-15)20(25)7-11-23(12-8-20)19(28)16-5-4-9-24(16)14(2)26/h13,16H,3-12H2,1-2H3,(H,21,22)/t16-/m0/s1
• InChIKey: GDAVMSKFUPSZQW-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(2S)-1-acetylpyrrolidine-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC传统名: 1-{1'-[(2S)-1-acetylpyrrolidine-2-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 1'-(1-acetyl-L-prolyl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.700298
• LogD (pH = 7.4): -1.2578374
• Log P: -1.245743
• 摩尔折射率: 103.9775 cm^3
• 极化性: 39.938778 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.9
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2