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

• ChemBase编号: 720035
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CN1CCCC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CN1CCCC1)nc[nH]2
• InChI: InChI=1S/C19H29N5O3/c1-27-13-17(26)24-9-4-15-18(21-14-20-15)19(24)5-10-23(11-6-19)16(25)12-22-7-2-3-8-22/h14H,2-13H2,1H3,(H,20,21)
• InChIKey: MYBHAUCINGCETP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[2-(pyrrolidin-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{1'-[2-(pyrrolidin-1-yl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-(methoxyacetyl)-1'-(pyrrolidin-1-ylacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.3499775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5364556
• LogD (pH = 7.4): -2.3244774
• Log P: -1.5592511
• 摩尔折射率: 101.7875 cm^3
• 极化性: 39.095062 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: 0.02
• LOG S: -3.27
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4