2-[(3-methoxyphenyl)methyl]-8-(pent-2-yn-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 419037
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)CC#CCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCC#CCN1CCC2(CC1)CC(=O)N(C2)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H28N2O2/c1-3-4-5-11-22-12-9-21(10-13-22)15-20(24)23(17-21)16-18-7-6-8-19(14-18)25-2/h6-8,14H,3,9-13,15-17H2,1-2H3
• InChIKey: IFAULEXPCZINTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-8-(pent-2-yn-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-8-(pent-2-yn-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3-methoxybenzyl)-8-pent-2-yn-1-yl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.027571632
• LogD (pH = 7.4): 1.8011016
• Log P: 2.7060277
• 摩尔折射率: 101.307 cm^3
• 极化性: 38.80736 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.44
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6