3-methyl-8-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 786398
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: n1nc2c(n1C)ncc(C(=O)N1CCC3(OC(=O)N(C3)C)CCC1)c2
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)c1cnc2c(c1)nnn2C
• InChI: InChI=1S/C16H20N6O3/c1-20-10-16(25-15(20)24)4-3-6-22(7-5-16)14(23)11-8-12-13(17-9-11)21(2)19-18-12/h8-9H,3-7,10H2,1-2H3
• InChIKey: REIOPWVTANETJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-[(3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.015337575
• LogD (pH = 7.4): 0.015338324
• Log P: 0.015338334
• 摩尔折射率: 99.8527 cm^3
• 极化性: 33.924488 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: -0.62
• LOG S: -2.49
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 1