9-(2-butoxyacetyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 399212
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)COCCCC)CC2)Cc1cnccc1
• Canonical SMILES: CCCCOCC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C21H31N3O3/c1-2-3-13-27-16-20(26)23-11-8-21(9-12-23)7-6-19(25)24(17-21)15-18-5-4-10-22-14-18/h4-5,10,14H,2-3,6-9,11-13,15-17H2,1H3
• InChIKey: FBQSGOFKEDLCGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-butoxyacetyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-butoxyacetyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(butoxyacetyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 19.823683
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.88591087
• LogD (pH = 7.4): 0.9571757
• Log P: 0.9581853
• 摩尔折射率: 104.2041 cm^3
• 极化性: 40.55046 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -1.92
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7