methyl 1-methyl-2-[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 525509
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(nc2c(n1C)ccc(C(=O)OC)c2)N1C[C@@H]2[C@H]3N(C(=O)CCC3)C[C@@H](C1)C2
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(n2C)N1C[C@H]2C[C@H](C1)[C@H]1N(C2)C(=O)CCC1
• InChI: InChI=1S/C21H26N4O3/c1-23-18-7-6-14(20(27)28-2)9-16(18)22-21(23)24-10-13-8-15(12-24)17-4-3-5-19(26)25(17)11-13/h6-7,9,13,15,17H,3-5,8,10-12H2,1-2H3/t13?,15?,17-/m0/s1
• InChIKey: PBASSHURYTVPIF-PGEKIEPBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-2-[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-11-yl]-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 1-methyl-2-[(1R,2S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-11-yl]-1,3-benzodiazole-5-carboxylate
• 别名: methyl 1-methyl-2-[(1S,5R,11aS)-8-oxooctahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl]-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1777687
• LogD (pH = 7.4): 2.2535112
• Log P: 2.2545755
• 摩尔折射率: 105.4406 cm^3
• 极化性: 41.24532 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 2.11
• LOG S: -3.79
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3