(2S)-2-({5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrrolidine-1-carboxamide

• ChemBase编号: 837139
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)[C@H]1N(C(=O)N)CCC1)CC2
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)N)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C18H26N6O3/c1-12(25)24-8-4-13-15(21-11-20-13)18(24)5-9-22(10-6-18)16(26)14-3-2-7-23(14)17(19)27/h11,14H,2-10H2,1H3,(H2,19,27)(H,20,21)/t14-/m0/s1
• InChIKey: WTEOGDINXQASBJ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-({5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrrolidine-1-carboxamide
• 别名: (2S)-2-[(5-acetyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.34961
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.734381
• LogD (pH = 7.4): -2.2919188
• Log P: -2.2798245
• 摩尔折射率: 98.0273 cm^3
• 极化性: 37.43219 Å^3
• 极化表面积: 115.63 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: 4
• 质子供体: 2
• Log P: -2.28
• LOG S: -1.29
• 极化表面积: 115.63 Å^2
• 可自由旋转的化学键: 1