(3R,9R)-11-(4-phenylbenzoyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase编号: 677144
• 分子式: C22H21N3O3S
• 平均质量: 407.48544
• 单一同位素质量: 407.13036255
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)CSC3)CCN(C2)C(=O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C1[C@@H]2CSCN2C(=O)[C@@H]2N1CCN(C2)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H21N3O3S/c26-20(17-8-6-16(7-9-17)15-4-2-1-3-5-15)23-10-11-24-18(12-23)21(27)25-14-29-13-19(25)22(24)28/h1-9,18-19H,10-14H2/t18-,19+/m1/s1
• InChIKey: KTXQOORAFIBBQF-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,9R)-11-(4-phenylbenzoyl)-5-thia-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3R,9R)-11-(4-phenylbenzoyl)-5-thia-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (5aR,11aR)-7-(4-biphenylylcarbonyl)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

• 里宾斯基五规则: true
• Acid pKa: 17.131937
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5023131
• LogD (pH = 7.4): 1.5023133
• Log P: 1.5023133
• 摩尔折射率: 111.3198 cm^3
• 极化性: 43.973553 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -1.53
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2