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

• ChemBase编号: 525220
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)[C@H]1NC[C@@H](C1)O)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)[C@H]1NC[C@@H](C1)O)nc[nH]2
• InChI: InChI=1S/C18H27N5O4/c1-27-10-15(25)23-5-2-13-16(21-11-20-13)18(23)3-6-22(7-4-18)17(26)14-8-12(24)9-19-14/h11-12,14,19,24H,2-10H2,1H3,(H,20,21)/t12-,14+/m1/s1
• InChIKey: SNPHYMNQTGOLHS-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{1'-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: (3R,5S)-5-{[5-(methoxyacetyl)-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: 12.348774
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -6.4286475
• LogD (pH = 7.4): -4.624721
• Log P: -2.8780403
• 摩尔折射率: 97.556 cm^3
• 极化性: 37.921467 Å^3
• 极化表面积: 110.79 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: 6
• 质子供体: 3
• Log P: -2.21
• LOG S: -1.37
• 极化表面积: 110.79 Å^2
• 可自由旋转的化学键: 3