1-(2-aminoethyl)-N-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 570041
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: c1(nnn(c1)CCN)C(=O)NCC1OC2(CCN(CC=C(C)C)CC2)CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCC1CCC2(O1)CCN(CC2)CC=C(C)C
• InChI: InChI=1S/C19H32N6O2/c1-15(2)4-9-24-10-6-19(7-11-24)5-3-16(27-19)13-21-18(26)17-14-25(12-8-20)23-22-17/h4,14,16H,3,5-13,20H2,1-2H3,(H,21,26)
• InChIKey: YZSKVGLCDZQJIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-{[8-(3-methylbut-2-en-1-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.701267
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.763527
• LogD (pH = 7.4): -3.3212926
• Log P: 0.41382286
• 摩尔折射率: 117.5849 cm^3
• 极化性: 40.54913 Å^3
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.46
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 7