[(4S)-4-amino-5-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-5-oxopentyl]urea

• ChemBase编号: 760559
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1(C(=O)CN(C(=O)[C@@H](N)CCCNC(=O)N)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: NC(=O)NCCC[C@@H](C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C)N
• InChI: InChI=1S/C18H27N5O3/c1-12-8-13(2)10-14(9-12)23-7-6-22(11-16(23)24)17(25)15(19)4-3-5-21-18(20)26/h8-10,15H,3-7,11,19H2,1-2H3,(H3,20,21,26)/t15-/m0/s1
• InChIKey: XVVDCAJYWGZJHK-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: [(4S)-4-amino-5-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-5-oxopentyl]urea
• IUPAC传统名: (4S)-4-amino-5-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-5-oxopentylurea
• 别名: N-{(4S)-4-amino-5-[4-(3,5-dimethylphenyl)-3-oxo-1-piperazinyl]-5-oxopentyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.911917
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.652088
• LogD (pH = 7.4): -0.96458584
• Log P: -0.39780098
• 摩尔折射率: 98.5358 cm^3
• 极化性: 37.850857 Å^3
• 极化表面积: 121.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.3
• LOG S: -3.4
• 极化表面积: 121.76 Å^2
• 可自由旋转的化学键: 6