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

• ChemBase编号: 518476
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)C[C@@H](C3)O)CCN(C(=O)c1c3c(ccc1)cccc3)C2
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N1[C@@H](C2=O)CN(CC1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C21H21N3O4/c25-14-10-17-20(27)23-9-8-22(12-18(23)21(28)24(17)11-14)19(26)16-7-3-5-13-4-1-2-6-15(13)16/h1-7,14,17-18,25H,8-12H2/t14-,17+,18-/m1/s1
• InChIKey: XQDORDRMYUWMDW-FHLIZLRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.795375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16353689
• LogD (pH = 7.4): -0.16353683
• Log P: -0.1635368
• 摩尔折射率: 101.1919 cm^3
• 极化性: 39.9412 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.43
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 1