2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(morpholin-4-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 340591
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCN1CCOCC1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C19H27N5O3/c1-22-17-3-2-14(18(26)20-5-7-23-8-10-27-11-9-23)12-16(17)21-19(22)24-6-4-15(25)13-24/h2-3,12,15,25H,4-11,13H2,1H3,(H,20,26)/t15-/m0/s1
• InChIKey: RGLRASPMQKABEQ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(morpholin-4-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(morpholin-4-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-N-[2-(4-morpholinyl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.432846
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3252872
• LogD (pH = 7.4): 0.39004847
• Log P: 0.4080342
• 摩尔折射率: 103.6947 cm^3
• 极化性: 40.17552 Å^3
• 极化表面积: 82.86 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: 5
• 质子供体: 2
• Log P: -1.07
• LOG S: -2.32
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5