(3S,5R,9R)-5-hydroxy-11-(3-phenylpropyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase编号: 610549
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](C2)O)CCN(C3)CCCc1ccccc1
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N1[C@@H](C2=O)CN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C19H25N3O3/c23-15-11-16-18(24)21-10-9-20(13-17(21)19(25)22(16)12-15)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,15-17,23H,4,7-13H2/t15-,16+,17-/m1/s1
• InChIKey: SJARXWZCXRGPRX-IXDOHACOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R,9R)-5-hydroxy-11-(3-phenylpropyl)-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3S,5R,9R)-5-hydroxy-11-(3-phenylpropyl)-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (6aS,8R,11aR)-8-hydroxy-2-(3-phenylpropyl)octahydro-6H-pyrazino[1,2-a]pyrrolo[1,2-d]pyrazine-6,11(2H)-dione

理论计算性质

JChem

• Acid pKa: 14.796011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8522549
• LogD (pH = 7.4): -0.1817961
• Log P: 0.22362065
• 摩尔折射率: 93.7686 cm^3
• 极化性: 36.582382 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -0.01
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 4