N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 513562
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C17H28N6O2/c18-12-3-5-13(6-4-12)23-9-14(20-21-23)17(24)19-15-10-25-11-16(15)22-7-1-2-8-22/h9,12-13,15-16H,1-8,10-11,18H2,(H,19,24)/t12-,13+,15-,16-/m0/s1
• InChIKey: GXTYMEMTNCRPCE-XRGAULLZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.806183
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.0265837
• LogD (pH = 7.4): -3.0559626
• Log P: -0.051632904
• 摩尔折射率: 105.2377 cm^3
• 极化性: 36.402546 Å^3
• 极化表面积: 98.3 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: -0.09
• LOG S: -2.97
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 4