3-(hydroxymethyl)-1-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 534250
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CC(CC1)(O)CO)c2)N1CCOCC1
• Canonical SMILES: OCC1(O)CCN(C1)C(=O)c1ccc2c(c1)nc(n2C)N1CCOCC1
• InChI: InChI=1S/C18H24N4O4/c1-20-15-3-2-13(16(24)22-5-4-18(25,11-22)12-23)10-14(15)19-17(20)21-6-8-26-9-7-21/h2-3,10,23,25H,4-9,11-12H2,1H3
• InChIKey: JEYHVWWEQNNFHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-[1-methyl-2-(morpholin-4-yl)-1H-1,3-benzodiazole-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-[1-methyl-2-(morpholin-4-yl)-1,3-benzodiazole-5-carbonyl]pyrrolidin-3-ol
• 别名: 3-(hydroxymethyl)-1-{[1-methyl-2-(4-morpholinyl)-1H-benzimidazol-5-yl]carbonyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.525421
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.30517465
• LogD (pH = 7.4): -0.15558824
• Log P: -0.15326755
• 摩尔折射率: 96.7542 cm^3
• 极化性: 37.4503 Å^3
• 极化表面积: 91.06 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: 5
• 质子供体: 2
• Log P: -1.91
• LOG S: -1.51
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 3