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

• ChemBase编号: 721227
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1[C@@H](CNCC1)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N1CCNC[C@H]1C
• InChI: InChI=1S/C18H25N5O2/c1-12-10-19-6-8-23(12)17(25)13-3-4-16-15(9-13)20-18(21(16)2)22-7-5-14(24)11-22/h3-4,9,12,14,19,24H,5-8,10-11H2,1-2H3/t12-,14+/m1/s1
• InChIKey: FXYXOSWEQRJCFZ-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{1-methyl-5-[(2R)-2-methylpiperazine-1-carbonyl]-1H-1,3-benzodiazol-2-yl}pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-{1-methyl-5-[(2R)-2-methylpiperazine-1-carbonyl]-1,3-benzodiazol-2-yl}pyrrolidin-3-ol
• 别名: (3S)-1-(1-methyl-5-{[(2R)-2-methyl-1-piperazinyl]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: 2
• LogD (pH = 5.5): -1.8262483
• LogD (pH = 7.4): 0.055657137
• Log P: 0.71221286
• 摩尔折射率: 96.672 cm^3
• 极化性: 37.634045 Å^3
• 极化表面积: 73.63 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: 4
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.33
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 2