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

• ChemBase编号: 450443
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N[C@@H]1[C@@H](N2CCOCC2)COC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C17H28N6O3/c18-12-1-3-13(4-2-12)23-9-14(20-21-23)17(24)19-15-10-26-11-16(15)22-5-7-25-8-6-22/h9,12-13,15-16H,1-8,10-11,18H2,(H,19,24)/t12-,13+,15-,16-/m0/s1
• InChIKey: LIOWGJHBJYUOLP-XRGAULLZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.8061495
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.759716
• LogD (pH = 7.4): -3.256192
• Log P: -0.67574644
• 摩尔折射率: 106.7712 cm^3
• 极化性: 37.12859 Å^3
• 极化表面积: 107.53 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: 7
• 质子供体: 2
• Log P: -1.18
• LOG S: -2.16
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 4