8-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 502743
• 分子式: C19H24N4O4S
• 平均质量: 404.48326
• 单一同位素质量: 404.15182627
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1sc(nn1)OC)CC2)CCOc1ccccc1
• Canonical SMILES: COc1nnc(s1)CN1CCC2(CC1)OC(=O)N(C2)CCOc1ccccc1
• InChI: InChI=1S/C19H24N4O4S/c1-25-17-21-20-16(28-17)13-22-9-7-19(8-10-22)14-23(18(24)27-19)11-12-26-15-5-3-2-4-6-15/h2-6H,7-14H2,1H3
• InChIKey: USRUBIYRWLZMTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9526289
• LogD (pH = 7.4): 1.5424072
• Log P: 1.5587188
• 摩尔折射率: 105.0141 cm^3
• 极化性: 40.51345 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.88
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 7