{2-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl}urea

• ChemBase编号: 607860
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CNC(=O)N
• Canonical SMILES: NC(=O)NCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C18H24N4O3/c19-18(25)20-9-15(24)22-10-14(12-2-1-3-13(23)8-12)17-16(22)11-4-6-21(17)7-5-11/h1-3,8,11,14,16-17,23H,4-7,9-10H2,(H3,19,20,25)/t14-,16+,17+/m0/s1
• InChIKey: XAVCASNCMUEBMN-USXIJHARSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-oxoethylurea
• 别名: N-{2-[(3R*,3aR*,7aR*)-3-(3-hydroxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-2-oxoethyl}urea

理论计算性质

JChem

• Acid pKa: 9.463995
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8924801
• LogD (pH = 7.4): -1.128334
• Log P: -0.5661618
• 摩尔折射率: 92.7687 cm^3
• 极化性: 35.950733 Å^3
• 极化表面积: 98.9 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: 4
• 质子供体: 3
• Log P: 0.21
• LOG S: -2.62
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 3