(3R,5S)-5-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrrolidin-3-ol

• ChemBase编号: 347861
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)[C@H]1NC[C@@H](C1)O)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)[C@H]1NC[C@@H](C1)O)nc[nH]2
• InChI: InChI=1S/C18H29N5O2/c1-2-6-23-7-3-14-16(21-12-20-14)18(23)4-8-22(9-5-18)17(25)15-10-13(24)11-19-15/h12-13,15,19,24H,2-11H2,1H3,(H,20,21)/t13-,15+/m1/s1
• InChIKey: BJICPEAOUGQOKU-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-({5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrrolidin-3-ol
• 别名: (3R,5S)-5-[(5-propyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 12.949673
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -6.421587
• LogD (pH = 7.4): -3.5102217
• Log P: -1.0514827
• 摩尔折射率: 96.104 cm^3
• 极化性: 37.39232 Å^3
• 极化表面积: 84.49 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: 5
• 质子供体: 3
• Log P: -0.59
• LOG S: -2.54
• 极化表面积: 84.49 Å^2
• 可自由旋转的化学键: 3