3-methyl-8-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 772426
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C18H28N6O3/c1-22-13-18(27-17(22)26)6-10-23(11-7-18)16(25)15-12-24(21-20-15)9-5-14-4-2-3-8-19-14/h12,14,19H,2-11,13H2,1H3
• InChIKey: KXVYBQZBXPZAMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-{1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-{[1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2980418
• LogD (pH = 7.4): -2.8824034
• Log P: -0.06500232
• 摩尔折射率: 110.4867 cm^3
• 极化性: 37.97555 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.44
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 4