(1S,3R)-N1-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 514346
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C1([C@@](C(=O)NCc2nc3c([nH]2)cc(cc3)OC)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CNC(=O)[C@@]1(C)CC[C@H](C1(C)C)C(=O)N(C)C
• InChI: InChI=1S/C21H30N4O3/c1-20(2)14(18(26)25(4)5)9-10-21(20,3)19(27)22-12-17-23-15-8-7-13(28-6)11-16(15)24-17/h7-8,11,14H,9-10,12H2,1-6H3,(H,22,27)(H,23,24)/t14-,21+/m0/s1
• InChIKey: BGNWOHAPTZJSLN-LHSJRXKWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-N1-[(6-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1S,3R)-N1-[(5-methoxy-3H-1,3-benzodiazol-2-yl)methyl]-1,N2,N2,3,3-pentamethylcyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~1~-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-N~3~,N~3~,1,2,2-pentamethyl-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 11.412575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5788794
• LogD (pH = 7.4): 1.7911507
• Log P: 1.7947823
• 摩尔折射率: 106.6573 cm^3
• 极化性: 42.784847 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.77
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5