N-(2-methoxyethyl)-1-methyl-5-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,3-benzodiazol-2-amine

• ChemBase编号: 598849
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1[C@H]3CN(C[C@@H](C1)CC3)C)c2)NCCOC
• Canonical SMILES: COCCNc1nc2c(n1C)ccc(c2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C20H29N5O2/c1-23-11-14-4-6-16(13-23)25(12-14)19(26)15-5-7-18-17(10-15)22-20(24(18)2)21-8-9-27-3/h5,7,10,14,16H,4,6,8-9,11-13H2,1-3H3,(H,21,22)/t14-,16+/m0/s1
• InChIKey: NIMQUIRUMWZVMO-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-methyl-5-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,3-benzodiazol-2-amine
• IUPAC传统名: N-(2-methoxyethyl)-1-methyl-5-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-benzodiazol-2-amine
• 别名: N-(2-methoxyethyl)-1-methyl-5-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-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): -1.8896646
• LogD (pH = 7.4): 0.37966424
• Log P: 1.3084308
• 摩尔折射率: 107.3191 cm^3
• 极化性: 41.38938 Å^3
• 极化表面积: 62.63 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: 0.45
• LOG S: -2.29
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5