N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 865599
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H26N6O3/c1-11-6-15(27-22-11)7-12-9-26-10-17(12)20-18(25)16-8-24(23-21-16)14-4-2-13(19)3-5-14/h6,8,12-14,17H,2-5,7,9-10,19H2,1H3,(H,20,25)/t12-,13-,14+,17+/m1/s1
• InChIKey: BQFGLQYHXUVZKF-WVZRYYJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.821409
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0228786
• LogD (pH = 7.4): -2.734911
• Log P: -0.1561642
• 摩尔折射率: 110.0502 cm^3
• 极化性: 37.471325 Å^3
• 极化表面积: 121.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.13
• LOG S: -2.27
• 极化表面积: 121.09 Å^2
• 可自由旋转的化学键: 5