8-[(3,4-dimethoxypyridin-2-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 758134
• 分子式: C23H29N3O5
• 平均质量: 427.49346
• 单一同位素质量: 427.21072104
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(c(ccn1)OC)OC)CC2)CCOc1ccccc1
• Canonical SMILES: COc1c(nccc1OC)CN1CCC2(CC1)OC(=O)N(C2)CCOc1ccccc1
• InChI: InChI=1S/C23H29N3O5/c1-28-20-8-11-24-19(21(20)29-2)16-25-12-9-23(10-13-25)17-26(22(27)31-23)14-15-30-18-6-4-3-5-7-18/h3-8,11H,9-10,12-17H2,1-2H3
• InChIKey: SWUFYZWTFMISIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,4-dimethoxypyridin-2-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(3,4-dimethoxypyridin-2-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3,4-dimethoxypyridin-2-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

Provided by Chembridge

• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.83

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6835233
• LogD (pH = 7.4): 1.6788522
• Log P: 1.7323844
• 摩尔折射率: 114.6667 cm^3
• 极化性: 45.14143 Å^3
• 极化表面积: 73.36 Å^2