7-[(2,3-dimethoxyphenyl)methyl]-2-(furan-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 637643
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C12(C(=O)N(Cc3c(c(OC)ccc3)OC)CCC2)CN(Cc2occc2)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1=O)CCN(C2)Cc1ccco1
• InChI: InChI=1S/C22H28N2O4/c1-26-19-8-3-6-17(20(19)27-2)14-24-11-5-9-22(21(24)25)10-12-23(16-22)15-18-7-4-13-28-18/h3-4,6-8,13H,5,9-12,14-16H2,1-2H3
• InChIKey: CNRNXHIUYYBKSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(furan-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(furan-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-dimethoxybenzyl)-2-(2-furylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9323197
• LogD (pH = 7.4): 0.58634615
• Log P: 2.335929
• 摩尔折射率: 107.1435 cm^3
• 极化性: 41.51605 Å^3
• 极化表面积: 55.15 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: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.07
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 6