N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-[(2-methoxyethyl)amino]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 668620
• 分子式: C17H24FN5O2
• 平均质量: 349.4031632
• 单一同位素质量: 349.19140325
• SMILES: c1(nc2c(n1C)ccc(C(=O)NC[C@H]1NC[C@H](C1)F)c2)NCCOC
• Canonical SMILES: COCCNc1nc2c(n1C)ccc(c2)C(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C17H24FN5O2/c1-23-15-4-3-11(7-14(15)22-17(23)19-5-6-25-2)16(24)21-10-13-8-12(18)9-20-13/h3-4,7,12-13,20H,5-6,8-10H2,1-2H3,(H,19,22)(H,21,24)/t12-,13-/m0/s1
• InChIKey: PHKIEVFXCXJSPS-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-[(2-methoxyethyl)amino]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-[(2-methoxyethyl)amino]-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-[(2-methoxyethyl)amino]-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.653741
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0684326
• LogD (pH = 7.4): -0.9881059
• Log P: 0.51210433
• 摩尔折射率: 94.1123 cm^3
• 极化性: 36.302277 Å^3
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.05
• LOG S: -3.1
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 7