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

• ChemBase编号: 771918
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)CSC3)CCN(C(=O)c1c3c(ccc1)cccc3)C2
• Canonical SMILES: O=C1[C@@H]2CSCN2C(=O)[C@@H]2N1CCN(C2)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C20H19N3O3S/c24-18(15-7-3-5-13-4-1-2-6-14(13)15)21-8-9-22-16(10-21)19(25)23-12-27-11-17(23)20(22)26/h1-7,16-17H,8-12H2/t16-,17+/m1/s1
• InChIKey: DTUZGUUQLVAHNV-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,9R)-11-(naphthalene-1-carbonyl)-5-thia-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3R,9R)-11-(naphthalene-1-carbonyl)-5-thia-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (5aR,11aR)-7-(1-naphthoyl)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

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 17.131927
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.84456456
• LogD (pH = 7.4): 0.8445647
• Log P: 0.8445647
• 摩尔折射率: 102.6338 cm^3
• 极化性: 40.539238 Å^3
• 极化表面积: 60.93 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -0.69
• 极化表面积: 60.93 Å^2