2-(1-methyl-1H-pyrrol-3-yl)-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 317383
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: n1(cc(cc1)CC(=O)NCC1OC2(CCN(CC2)CCCc2ccccc2)CC1)C
• Canonical SMILES: O=C(Cc1ccn(c1)C)NCC1CCC2(O1)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C25H35N3O2/c1-27-15-10-22(20-27)18-24(29)26-19-23-9-11-25(30-23)12-16-28(17-13-25)14-5-8-21-6-3-2-4-7-21/h2-4,6-7,10,15,20,23H,5,8-9,11-14,16-19H2,1H3,(H,26,29)
• InChIKey: QAGWGZBELGORRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrol-3-yl)-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: 2-(1-methylpyrrol-3-yl)-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: 2-(1-methyl-1H-pyrrol-3-yl)-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.81077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2502596
• LogD (pH = 7.4): 0.9545712
• Log P: 3.1581545
• 摩尔折射率: 121.304 cm^3
• 极化性: 47.07092 Å^3
• 极化表面积: 46.5 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: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -6.1
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 8