(3S)-1-{1-methyl-5-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}pyrrolidin-3-ol

• ChemBase编号: 517471
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CC(C1)c1ncccc1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C21H23N5O2/c1-24-19-6-5-14(10-18(19)23-21(24)25-9-7-16(27)13-25)20(28)26-11-15(12-26)17-4-2-3-8-22-17/h2-6,8,10,15-16,27H,7,9,11-13H2,1H3/t16-/m0/s1
• InChIKey: OWWINYMMVHKOGD-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{1-methyl-5-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-{1-methyl-5-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1,3-benzodiazol-2-yl}pyrrolidin-3-ol
• 别名: (3S)-1-(1-methyl-5-{[3-(2-pyridinyl)-1-azetidinyl]carbonyl}-1H-benzimidazol-2-yl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.827527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2487755
• LogD (pH = 7.4): 1.4348174
• Log P: 1.4376438
• 摩尔折射率: 106.2186 cm^3
• 极化性: 41.11787 Å^3
• 极化表面积: 74.49 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: -0.68
• LOG S: -1.38
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3