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

• ChemBase编号: 611870
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N[C@H]1C[C@H](N)CC1)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](C1)N
• InChI: InChI=1S/C19H26N4O3/c20-12-2-3-13(10-12)21-18(25)11-1-8-17-16(9-11)22-19(26)23(17)14-4-6-15(24)7-5-14/h1,8-9,12-15,24H,2-7,10,20H2,(H,21,25)(H,22,26)/t12-,13-,14-,15-/m1/s1
• InChIKey: NKPNAZWOTVRAAN-KBUPBQIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.732782
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.5531917
• LogD (pH = 7.4): -2.0040202
• Log P: 0.46558464
• 摩尔折射率: 99.4661 cm^3
• 极化性: 37.563225 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: 0.0
• LOG S: -3.12
• 极化表面积: 113.14 Å^2
• 可自由旋转的化学键: 3