7-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 511019
• 分子式: C18H25ClN2O4
• 平均质量: 368.8551
• 单一同位素质量: 368.15028497
• SMILES: C1(=O)N(CC2(O1)CN(Cc1c(c(cc(c1)Cl)OC)OCCC)CC2)C
• Canonical SMILES: CCCOc1c(CN2CCC3(C2)OC(=O)N(C3)C)cc(cc1OC)Cl
• InChI: InChI=1S/C18H25ClN2O4/c1-4-7-24-16-13(8-14(19)9-15(16)23-3)10-21-6-5-18(12-21)11-20(2)17(22)25-18/h8-9H,4-7,10-12H2,1-3H3
• InChIKey: WKFGVTIOOIACAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-(5-chloro-3-methoxy-2-propoxybenzyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1445984
• LogD (pH = 7.4): 2.504195
• Log P: 2.6479506
• 摩尔折射率: 96.0056 cm^3
• 极化性: 37.6576 Å^3
• 极化表面积: 51.24 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: 3.21
• LOG S: -3.62
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6