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

• ChemBase编号: 750072
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: C12(N(C(=O)C3CCC3)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)C1CCC1
• InChI: InChI=1S/C20H29N5O3/c26-14-10-16(21-11-14)19(28)24-8-5-20(6-9-24)17-15(22-12-23-17)4-7-25(20)18(27)13-2-1-3-13/h12-14,16,21,26H,1-11H2,(H,22,23)/t14-,16+/m0/s1
• InChIKey: QZQQOJFGCPEFHU-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-({5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,5R)-5-({5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyrrolidin-3-ol
• 别名: (3S,5R)-5-{[5-(cyclobutylcarbonyl)-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): -5.030176
• LogD (pH = 7.4): -3.2262352
• Log P: -1.4795538
• 摩尔折射率: 103.1028 cm^3
• 极化性: 40.140602 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: -1.18
• LOG S: -2.33
• 极化表面积: 101.56 Å^2
• 可自由旋转的化学键: 2