(3R,9R)-11-(3-methoxybenzoyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase编号: 692651
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)CSC3)CCN(C(=O)c1cc(OC)ccc1)C2
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN2[C@H](C1)C(=O)N1[C@H](C2=O)CSC1
• InChI: InChI=1S/C17H19N3O4S/c1-24-12-4-2-3-11(7-12)15(21)18-5-6-19-13(8-18)16(22)20-10-25-9-14(20)17(19)23/h2-4,7,13-14H,5-6,8-10H2,1H3/t13-,14+/m1/s1
• InChIKey: URBLQMWIMNDKCM-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9R)-11-(3-methoxybenzoyl)-5-thia-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3R,9R)-11-(3-methoxybenzoyl)-5-thia-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (5aR,11aR)-7-(3-methoxybenzoyl)tetrahydro-1H-pyrazino[1,2-a][1,3]thiazolo[3,4-d]pyrazine-5,11(5aH,11aH)-dione

理论计算性质

JChem

• Acid pKa: 17.131937
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30258346
• LogD (pH = 7.4): -0.30258337
• Log P: -0.30258337
• 摩尔折射率: 92.6468 cm^3
• 极化性: 35.636402 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 1.59
• LOG S: 0.71
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 1