(1R,4S)-1,7,7-trimethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

• ChemBase编号: 776722
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: [C@]12(C(=O)O[C@@](C1(C)C)(CC2)C)C(=O)NCCc1nc2c([nH]1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CCNC(=O)[C@@]12CC[C@](C2(C)C)(OC1=O)C
• InChI: InChI=1S/C20H25N3O3/c1-12-5-6-13-14(11-12)23-15(22-13)7-10-21-16(24)20-9-8-19(4,18(20,2)3)26-17(20)25/h5-6,11H,7-10H2,1-4H3,(H,21,24)(H,22,23)/t19-,20+/m1/s1
• InChIKey: VSAUMKXDQFFEEP-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-1,7,7-trimethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• IUPAC传统名: (1R,4S)-1,7,7-trimethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide
• 别名: (1R,4S)-1,7,7-trimethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.075945
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3055327
• LogD (pH = 7.4): 2.7354925
• Log P: 2.745663
• 摩尔折射率: 96.4579 cm^3
• 极化性: 39.01794 Å^3
• 极化表面积: 84.08 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.33
• 极化表面积: 84.08 Å^2