N-(2-methoxyethyl)-1-methyl-5-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-1H-1,3-benzodiazol-2-amine

• ChemBase编号: 386755
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)c2cc3nc(n(c3cc2)C)NCCOC)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: COCCNc1nc2c(n1C)ccc(c2)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C20H26N4O3/c1-23-16-4-3-12(9-15(16)22-20(23)21-7-8-26-2)19(25)24-10-13-14(11-24)18-6-5-17(13)27-18/h3-4,9,13-14,17-18H,5-8,10-11H2,1-2H3,(H,21,22)/t13-,14+,17+,18-
• InChIKey: QPGXHNHOBKECMK-PURYLZLUSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-methyl-5-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-1H-1,3-benzodiazol-2-amine
• IUPAC传统名: N-(2-methoxyethyl)-1-methyl-5-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-1,3-benzodiazol-2-amine
• 别名: N-(2-methoxyethyl)-1-methyl-5-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]-1H-benzimidazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35705668
• LogD (pH = 7.4): 0.9076949
• Log P: 0.92375964
• 摩尔折射率: 102.9629 cm^3
• 极化性: 39.8334 Å^3
• 极化表面积: 68.62 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: 1
• Log P: -0.32
• LOG S: -2.94
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5