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

• ChemBase编号: 789249
• 分子式: C20H29N5O4
• 平均质量: 403.47536
• 单一同位素质量: 403.22195443
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)[C@H]1N(C(=O)C)CCC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)[C@@H]1CCCN1C(=O)C)nc[nH]2
• InChI: InChI=1S/C20H29N5O4/c1-14(26)24-8-3-4-16(24)19(28)23-10-6-20(7-11-23)18-15(21-13-22-18)5-9-25(20)17(27)12-29-2/h13,16H,3-12H2,1-2H3,(H,21,22)/t16-/m0/s1
• InChIKey: AWYCUEIYYHCZPI-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(2S)-1-acetylpyrrolidine-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)-1-acetylpyrrolidine-2-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: 1'-(1-acetyl-L-prolyl)-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5749397
• LogD (pH = 7.4): -2.132494
• Log P: -2.1204004
• 摩尔折射率: 105.804 cm^3
• 极化性: 40.667717 Å^3
• 极化表面积: 98.84 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: 1
• Log P: -1.14
• LOG S: -2.48
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 3