2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 456143
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2c(cc(c(c2)OC)OCC)Cl)CC1
• Canonical SMILES: CCOc1cc(Cl)c(cc1OC)CN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C19H27ClN2O3/c1-4-25-17-11-15(20)14(10-16(17)24-3)12-22-9-7-19(13-22)6-5-8-21(2)18(19)23/h10-11H,4-9,12-13H2,1-3H3
• InChIKey: JUSLYFKDDRCNOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(2-chloro-4-ethoxy-5-methoxybenzyl)-7-methyl-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): -0.25354287
• LogD (pH = 7.4): 1.5143781
• Log P: 2.5120618
• 摩尔折射率: 99.6934 cm^3
• 极化性: 38.777454 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.49
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5