2-[(4-chlorophenyl)methyl]-8-[(5-methylfuran-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 452440
• 分子式: C21H25ClN2O2
• 平均质量: 372.8884
• 单一同位素质量: 372.16045573
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1oc(cc1)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)Cc1ccc(o1)C
• InChI: InChI=1S/C21H25ClN2O2/c1-16-2-7-19(26-16)14-23-10-8-21(9-11-23)12-20(25)24(15-21)13-17-3-5-18(22)6-4-17/h2-7H,8-15H2,1H3
• InChIKey: XCLNRSGLUXQKCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[(5-methylfuran-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[(5-methylfuran-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-[(5-methyl-2-furyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.050473116
• LogD (pH = 7.4): 1.7979952
• Log P: 2.942943
• 摩尔折射率: 104.1198 cm^3
• 极化性: 40.103172 Å^3
• 极化表面积: 36.69 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: 0
• Log P: 3.59
• LOG S: -4.99
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4