2-[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid

• ChemBase编号: 6320
• 分子式: C12H14N2O3
• 平均质量: 234.25116
• 单一同位素质量: 234.10044232
• SMILES: O=C1[C@H](CC(=O)O)Nc2c(CN1C)cccc2
• Canonical SMILES: OC(=O)C[C@@H]1Nc2ccccc2CN(C1=O)C
• InChI: InChI=1S/C12H14N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-5,10,13H,6-7H2,1H3,(H,15,16)/t10-/m0/s1
• InChIKey: CLWDLBDPVUWYEW-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid
• IUPAC传统名: [(2S)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
• 别名: [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid

登记号

• PubChem SID: 162103419
• PubChem CID: 11117974

理论计算性质

JChem

• Acid pKa: 4.4227996
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8701747
• LogD (pH = 7.4): -2.6294365
• Log P: 0.2425964
• 摩尔折射率: 63.0359 cm^3
• 极化性: 23.545803 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.39
• LOG S: -1.81
• 溶解度: 3.67e+00 g/l

详细说明

DrugBank - DB08717

Drug information: experimental