3-methyl-7-{4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butanoyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 655636
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: n1c(noc1CCCC(=O)N1CC2(OC(=O)N(C2)C)CC1)c1ccncc1
• Canonical SMILES: O=C(N1CCC2(C1)OC(=O)N(C2)C)CCCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H21N5O4/c1-22-11-18(26-17(22)25)7-10-23(12-18)15(24)4-2-3-14-20-16(21-27-14)13-5-8-19-9-6-13/h5-6,8-9H,2-4,7,10-12H2,1H3
• InChIKey: RFWMNMQOGCGSDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butanoyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-{4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butanoyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-{4-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]butanoyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5305123
• LogD (pH = 7.4): 0.5310618
• Log P: 0.5310688
• 摩尔折射率: 105.88 cm^3
• 极化性: 36.816048 Å^3
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.4
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 5