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

• ChemBase编号: 604018
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)[C@H]1NC(=O)CC1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)[C@@H]1CCC(=O)N1)nc[nH]2
• InChI: InChI=1S/C18H25N5O3/c1-2-15(25)23-8-5-12-16(20-11-19-12)18(23)6-9-22(10-7-18)17(26)13-3-4-14(24)21-13/h11,13H,2-10H2,1H3,(H,19,20)(H,21,24)/t13-/m0/s1
• InChIKey: SOQCWEVNHLKAOE-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.17694
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1027699
• LogD (pH = 7.4): -1.6603698
• Log P: -1.6482136
• 摩尔折射率: 94.4351 cm^3
• 极化性: 36.27572 Å^3
• 极化表面积: 98.4 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: 2
• Log P: -2.13
• LOG S: -1.31
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 2