N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 754776
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CO)C
• Canonical SMILES: OC[C@@H](NC(=O)c1cc(=O)n(c(=O)n1C)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H20N4O4/c1-21-15(8-16(24)22(2)18(21)26)17(25)20-12(10-23)7-11-9-19-14-6-4-3-5-13(11)14/h3-6,8-9,12,19,23H,7,10H2,1-2H3,(H,20,25)/t12-/m0/s1
• InChIKey: OZSRDTSXGOIGBO-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.736223
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.11798229
• LogD (pH = 7.4): 0.11798243
• Log P: 0.117982455
• 摩尔折射率: 96.2035 cm^3
• 极化性: 37.233482 Å^3
• 极化表面积: 105.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.53
• LOG S: -2.25
• 极化表面积: 109.12 Å^2
• 可自由旋转的化学键: 5