2-methyl-5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,3-benzodiazole

• ChemBase编号: 606948
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C22H25N5O/c1-15-24-20-8-6-17(10-21(20)25-15)22(28)27-12-16-5-7-19(27)14-26(11-16)13-18-4-2-3-9-23-18/h2-4,6,8-10,16,19H,5,7,11-14H2,1H3,(H,24,25)/t16-,19+/m0/s1
• InChIKey: XJLXFNSRCLMRMA-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-5-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,3-benzodiazole
• 别名: 2-methyl-5-{[(1S*,5R*)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.201558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.019359862
• LogD (pH = 7.4): 1.5503821
• Log P: 1.6860394
• 摩尔折射率: 108.086 cm^3
• 极化性: 42.745537 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 0.49
• LOG S: -1.06
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3