N-[(1R,3R)-3-aminocyclopentyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 746309
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nc2c(n1C)ccc(C(=O)N[C@H]1C[C@H](N)CC1)c2)N1CCOCC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C18H25N5O2/c1-22-16-5-2-12(17(24)20-14-4-3-13(19)11-14)10-15(16)21-18(22)23-6-8-25-9-7-23/h2,5,10,13-14H,3-4,6-9,11,19H2,1H3,(H,20,24)/t13-,14-/m1/s1
• InChIKey: KDOCHQNWYXKQFP-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-1-methyl-2-morpholin-4-yl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.764172
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.255793
• LogD (pH = 7.4): -1.552447
• Log P: 0.9195974
• 摩尔折射率: 96.5133 cm^3
• 极化性: 37.70657 Å^3
• 极化表面积: 85.41 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: 2
• Log P: 0.1
• LOG S: -3.1
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 3