3-(3-methoxyphenyl)-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide

• ChemBase编号: 355286
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1(Cc2ccncc2)CCC2(OC(CNC(=O)CCc3cc(OC)ccc3)CC2)CC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C25H33N3O3/c1-30-22-4-2-3-20(17-22)5-6-24(29)27-18-23-7-10-25(31-23)11-15-28(16-12-25)19-21-8-13-26-14-9-21/h2-4,8-9,13-14,17,23H,5-7,10-12,15-16,18-19H2,1H3,(H,27,29)
• InChIKey: WHNLOPIZBXUDON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide
• 别名: 3-(3-methoxyphenyl)-N-{[8-(4-pyridinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.550518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7798719
• LogD (pH = 7.4): 0.967532
• Log P: 2.1905894
• 摩尔折射率: 121.1998 cm^3
• 极化性: 47.446976 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -4.5
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7