(3S,5R,9R)-11-[(4-chlorophenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase编号: 479339
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](C2)O)CCN(C3)Cc1ccc(Cl)cc1
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N1[C@@H](C2=O)CN(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H20ClN3O3/c18-12-3-1-11(2-4-12)8-19-5-6-20-15(10-19)17(24)21-9-13(22)7-14(21)16(20)23/h1-4,13-15,22H,5-10H2/t13-,14+,15-/m1/s1
• InChIKey: SPWYWYDZXMCDCP-QLFBSQMISA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R,9R)-11-[(4-chlorophenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3S,5R,9R)-11-[(4-chlorophenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (6aS,8R,11aR)-2-(4-chlorobenzyl)-8-hydroxyoctahydro-6H-pyrazino[1,2-a]pyrrolo[1,2-d]pyrazine-6,11(2H)-dione

理论计算性质

JChem

• Acid pKa: 14.795991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.700478
• LogD (pH = 7.4): 0.06666751
• Log P: 0.09443545
• 摩尔折射率: 89.2174 cm^3
• 极化性: 34.886745 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: 0.17
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2