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

• ChemBase编号: 765305
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)[C@H]1N(C(C)C)CCC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)[C@@H]1CCCN1C(C)C)nc[nH]2
• InChI: InChI=1S/C21H33N5O3/c1-15(2)25-9-4-5-17(25)20(28)24-11-7-21(8-12-24)19-16(22-14-23-19)6-10-26(21)18(27)13-29-3/h14-15,17H,4-13H2,1-3H3,(H,22,23)/t17-/m0/s1
• InChIKey: HNQSEHUCAVWEKI-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[(2S)-1-(propan-2-yl)pyrrolidine-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 1-{1'-[(2S)-1-isopropylpyrrolidine-2-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: 1'-(1-isopropyl-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: 12.350039
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0096188
• LogD (pH = 7.4): -1.8448837
• Log P: -0.5739117
• 摩尔折射率: 110.7002 cm^3
• 极化性: 42.764744 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.73
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4