N-[(1S,2R)-2-aminocyclobutyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 355327
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N[C@@H]1[C@@H](CC1)N)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)N[C@H]1CC[C@H]1N
• InChI: InChI=1S/C18H24N4O3/c19-13-6-7-14(13)20-17(24)10-1-8-16-15(9-10)21-18(25)22(16)11-2-4-12(23)5-3-11/h1,8-9,11-14,23H,2-7,19H2,(H,20,24)(H,21,25)/t11-,12-,13-,14+/m1/s1
• InChIKey: PWMMDEKUZIYSIO-SYQHCUMBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-aminocyclobutyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-aminocyclobutyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carboxamide
• 别名: N-[(1S*,2R*)-2-aminocyclobutyl]-1-(trans-4-hydroxycyclohexyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.731813
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.5493739
• LogD (pH = 7.4): -1.4117935
• Log P: 0.4056249
• 摩尔折射率: 94.6007 cm^3
• 极化性: 35.728344 Å^3
• 极化表面积: 107.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.38
• LOG S: -2.7
• 极化表面积: 113.14 Å^2
• 可自由旋转的化学键: 3