3-methyl-7-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 738065
• 分子式: C14H16N6O3
• 平均质量: 316.31524
• 单一同位素质量: 316.1283884
• SMILES: n1nc2c(n1C)ncc(C(=O)N1CC3(OC(=O)N(C3)C)CC1)c2
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1cnc2c(c1)nnn2C
• InChI: InChI=1S/C14H16N6O3/c1-18-7-14(23-13(18)22)3-4-20(8-14)12(21)9-5-10-11(15-6-9)19(2)17-16-10/h5-6H,3-4,7-8H2,1-2H3
• InChIKey: BPOBOPFRKOCGFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-[(3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)carbonyl]-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): -0.5619848
• LogD (pH = 7.4): -0.56198406
• Log P: -0.56198406
• 摩尔折射率: 90.3427 cm^3
• 极化性: 30.2721 Å^3
• 极化表面积: 93.45 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: 6
• 质子供体: 0
• Log P: -1.45
• LOG S: -1.58
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 1