8-{[3-methoxy-4-(pyrrolidin-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 381253
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(N2CCCC2)c(cc(CN2CCC3(CC(=O)NC3)CC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1N1CCCC1)CN1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C20H29N3O2/c1-25-18-12-16(4-5-17(18)23-8-2-3-9-23)14-22-10-6-20(7-11-22)13-19(24)21-15-20/h4-5,12H,2-3,6-11,13-15H2,1H3,(H,21,24)
• InChIKey: YPCSRRMFGNRKCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-methoxy-4-(pyrrolidin-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[3-methoxy-4-(pyrrolidin-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(3-methoxy-4-pyrrolidin-1-ylbenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.408942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5265211
• LogD (pH = 7.4): 0.1854389
• Log P: 1.4871112
• 摩尔折射率: 100.6979 cm^3
• 极化性: 38.47044 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.12
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4