2-{[5-(3-chlorophenyl)furan-2-yl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 546489
• 分子式: C20H23ClN2O2
• 平均质量: 358.86182
• 单一同位素质量: 358.14480567
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2oc(cc2)c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)c1ccc(o1)CN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C20H23ClN2O2/c1-22-10-3-8-20(19(22)24)9-11-23(14-20)13-17-6-7-18(25-17)15-4-2-5-16(21)12-15/h2,4-7,12H,3,8-11,13-14H2,1H3
• InChIKey: KGVDTEDAJNKJHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(3-chlorophenyl)furan-2-yl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[5-(3-chlorophenyl)furan-2-yl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[5-(3-chlorophenyl)-2-furyl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.30009305
• LogD (pH = 7.4): 0.9425089
• Log P: 3.0980694
• 摩尔折射率: 99.423 cm^3
• 极化性: 39.69647 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.12
• LOG S: -3.58
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3