7-{furo[3,2-c]pyridin-4-yl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 652855
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: C1(=O)N(CC2(O1)CN(c1c3c(occ3)ccn1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)c1nccc2c1cco2
• InChI: InChI=1S/C15H17N3O3/c1-17-9-15(21-14(17)19)5-2-7-18(10-15)13-11-4-8-20-12(11)3-6-16-13/h3-4,6,8H,2,5,7,9-10H2,1H3
• InChIKey: YDJGAWOMRYHGOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{furo[3,2-c]pyridin-4-yl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{furo[3,2-c]pyridin-4-yl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-furo[3,2-c]pyridin-4-yl-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5134516
• LogD (pH = 7.4): 1.6968635
• Log P: 1.6998365
• 摩尔折射率: 76.53 cm^3
• 极化性: 30.136974 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.41
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 1