3-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-1-[4-(propan-2-yl)phenyl]urea

• ChemBase编号: 850612
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N12C(=O)[C@H]3N(C(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1ccc(cc1)C(C)C)CCC3
• Canonical SMILES: O=C(Nc1ccc(cc1)C(C)C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H]1N(C2=O)CCC1
• InChI: InChI=1S/C20H26N4O3/c1-12(2)13-5-7-14(8-6-13)21-20(27)22-15-10-17-19(26)23-9-3-4-16(23)18(25)24(17)11-15/h5-8,12,15-17H,3-4,9-11H2,1-2H3,(H2,21,22,27)/t15-,16-,17-/m0/s1
• InChIKey: UMHPPHSFVNBSAR-ULQDDVLXSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-1-[4-(propan-2-yl)phenyl]urea
• IUPAC传统名: 3-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-1-(4-isopropylphenyl)urea
• 别名: N-[(2S,5aS,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]-N'-(4-isopropylphenyl)urea

理论计算性质

JChem

• 极化性: 38.626087 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.870828
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1892685
• LogD (pH = 7.4): 1.1892684
• Log P: 1.1892685
• 摩尔折射率: 101.7148 cm^3

Provided by Chembridge

• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -2.85