8-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one

• ChemBase编号: 204772
• 分子式: C18H19NO6
• 平均质量: 345.34656
• 单一同位素质量: 345.12123733
• SMILES: c1(c2c(oc(=O)c1)cc1c(c2)OCO1)CN1CCC2(CC1)OCCO2
• Canonical SMILES: O=c1cc(CN2CCC3(CC2)OCCO3)c2c(o1)cc1c(c2)OCO1
• InChI: InChI=1S/C18H19NO6/c20-17-7-12(10-19-3-1-18(2-4-19)23-5-6-24-18)13-8-15-16(22-11-21-15)9-14(13)25-17/h7-9H,1-6,10-11H2
• InChIKey: NWDHWXWVZNGXRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one
• IUPAC传统名: 8-{1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl}-2H-[1,3]dioxolo[4,5-g]chromen-6-one

登记号

• PubChem SID: 164260682
• PubChem CID: 1770316

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.075461105
• LogD (pH = 7.4): 1.5078574
• Log P: 1.7977535
• 摩尔折射率: 86.9968 cm^3
• 极化性: 34.415142 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds