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

• ChemBase编号: 487792
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)[C@H]1NC[C@@H](C1)O)CC2
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C19H27N5O3/c25-13-9-15(20-10-13)18(27)23-7-4-19(5-8-23)16-14(21-11-22-16)3-6-24(19)17(26)12-1-2-12/h11-13,15,20,25H,1-10H2,(H,21,22)/t13-,15+/m1/s1
• InChIKey: IJCJTMPAHDOARX-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-({5-cyclopropanecarbonyl-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-cyclopropanecarbonyl-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-(cyclopropylcarbonyl)-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: 12.34879
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.4747443
• LogD (pH = 7.4): -3.6708038
• Log P: -1.9241226
• 摩尔折射率: 98.5018 cm^3
• 极化性: 38.307686 Å^3
• 极化表面积: 101.56 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: 5
• 质子供体: 3
• Log P: -1.74
• LOG S: -1.75
• 极化表面积: 101.56 Å^2
• 可自由旋转的化学键: 2