N-[(8-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methoxyacetamide

• ChemBase编号: 436493
• 分子式: C22H29ClN4O3
• 平均质量: 432.94366
• 单一同位素质量: 432.19281849
• SMILES: n1(c(CN2CCC3(OC(CNC(=O)COC)CC3)CC2)ccc1)c1ncc(cc1)Cl
• Canonical SMILES: COCC(=O)NCC1CCC2(O1)CCN(CC2)Cc1cccn1c1ccc(cn1)Cl
• InChI: InChI=1S/C22H29ClN4O3/c1-29-16-21(28)25-14-19-6-7-22(30-19)8-11-26(12-9-22)15-18-3-2-10-27(18)20-5-4-17(23)13-24-20/h2-5,10,13,19H,6-9,11-12,14-16H2,1H3,(H,25,28)
• InChIKey: ZAGIVMAYQIGDCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methoxyacetamide
• IUPAC传统名: N-[(8-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-methoxyacetamide
• 别名: N-[(8-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 15.153427
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56627834
• LogD (pH = 7.4): 1.2046665
• Log P: 1.9752527
• 摩尔折射率: 126.6153 cm^3
• 极化性: 45.234646 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -4.04
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6