8-(1,4-dioxan-2-ylmethyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 839866
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: C1(=O)N(CC2(O1)CCN(CC1OCCOC1)CC2)CCOc1ccccc1
• Canonical SMILES: O=C1OC2(CN1CCOc1ccccc1)CCN(CC2)CC1OCCOC1
• InChI: InChI=1S/C20H28N2O5/c23-19-22(10-11-25-17-4-2-1-3-5-17)16-20(27-19)6-8-21(9-7-20)14-18-15-24-12-13-26-18/h1-5,18H,6-16H2
• InChIKey: CNRRXXZHYMGPCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5226401
• LogD (pH = 7.4): 0.24414764
• Log P: 1.2537456
• 摩尔折射率: 99.595 cm^3
• 极化性: 39.44497 Å^3
• 极化表面积: 60.47 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: 6
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.81
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 6