(3S)-1-(1-methyl-5-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-1,3-benzodiazol-2-yl)pyrrolidin-3-ol

• ChemBase编号: 623593
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1Cc3n(ccc3)CC1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N1CCn2c(C1)ccc2
• InChI: InChI=1S/C20H23N5O2/c1-22-18-5-4-14(11-17(18)21-20(22)25-8-6-16(26)13-25)19(27)24-10-9-23-7-2-3-15(23)12-24/h2-5,7,11,16,26H,6,8-10,12-13H2,1H3/t16-/m0/s1
• InChIKey: BYWSIBFUAAEAPT-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-(1-methyl-5-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1H-1,3-benzodiazol-2-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-(1-methyl-5-{1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,3-benzodiazol-2-yl)pyrrolidin-3-ol
• 别名: (3S)-1-[5-(3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-1-methyl-1H-benzimidazol-2-yl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.827527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.453482
• LogD (pH = 7.4): 1.6057059
• Log P: 1.6080757
• 摩尔折射率: 103.6744 cm^3
• 极化性: 39.722122 Å^3
• 极化表面积: 66.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.59
• 极化表面积: 66.53 Å^2
• 可自由旋转的化学键: 2