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: 527386
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N1CCC2(OC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)C(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C17H26N6O3/c24-15(22-9-5-17(6-10-22)12-19-16(25)26-17)14-11-23(21-20-14)8-4-13-3-1-2-7-18-13/h11,13,18H,1-10,12H2,(H,19,25)
• InChIKey: BXZMSELNDHKLMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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: 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: 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

• Acid pKa: 12.3337145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5217087
• LogD (pH = 7.4): -3.105808
• Log P: -0.40754157
• 摩尔折射率: 105.59 cm^3
• 极化性: 36.146843 Å^3
• 极化表面积: 101.38 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: 2
• Log P: -0.9
• LOG S: -2.38
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4