3-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

• ChemBase编号: 688182
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C1(=O)N(c2cc(NC(=O)N[C@@H]3[C@H](c4c(C3)cccc4)N)ccc2)CCN1C
• Canonical SMILES: O=C(N[C@H]1Cc2c([C@@H]1N)cccc2)Nc1cccc(c1)N1CCN(C1=O)C
• InChI: InChI=1S/C20H23N5O2/c1-24-9-10-25(20(24)27)15-7-4-6-14(12-15)22-19(26)23-17-11-13-5-2-3-8-16(13)18(17)21/h2-8,12,17-18H,9-11,21H2,1H3,(H2,22,23,26)/t17-,18-/m0/s1
• InChIKey: KRSZXWPSQSOEKN-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• 别名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-N'-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.241191
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.584171
• LogD (pH = 7.4): -0.100904346
• Log P: 1.2320567
• 摩尔折射率: 104.1868 cm^3
• 极化性: 39.382004 Å^3
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.83
• LOG S: -3.43
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 3