2-(2-chloro-6-methoxy-4-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}phenoxy)acetamide

• ChemBase编号: 571843
• 分子式: C18H25ClN2O4
• 平均质量: 368.8551
• 单一同位素质量: 368.15028497
• SMILES: c1(c(cc(cc1OC)CN1CC2(OCC1)CCCC2)Cl)OCC(=O)N
• Canonical SMILES: COc1cc(CN2CCOC3(C2)CCCC3)cc(c1OCC(=O)N)Cl
• InChI: InChI=1S/C18H25ClN2O4/c1-23-15-9-13(8-14(19)17(15)24-11-16(20)22)10-21-6-7-25-18(12-21)4-2-3-5-18/h8-9H,2-7,10-12H2,1H3,(H2,20,22)
• InChIKey: MKNDWRLNLCHDHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-methoxy-4-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-chloro-6-methoxy-4-{6-oxa-9-azaspiro[4.5]decan-9-ylmethyl}phenoxy)acetamide
• 别名: 2-[2-chloro-6-methoxy-4-(6-oxa-9-azaspiro[4.5]dec-9-ylmethyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 14.324173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0226293
• LogD (pH = 7.4): 1.89679
• Log P: 1.9343555
• 摩尔折射率: 95.616 cm^3
• 极化性: 37.682983 Å^3
• 极化表面积: 74.02 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: 1
• Log P: 1.83
• LOG S: -3.45
• 极化表面积: 74.02 Å^2
• 可自由旋转的化学键: 6