(3S,5R,9R)-5-hydroxy-11-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase编号: 521205
• 分子式: C21H30N4O3S
• 平均质量: 418.5529
• 单一同位素质量: 418.20386184
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](C2)O)CCN(C3)Cc1sc(cc1)CN1CCCCC1
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N1[C@@H](C2=O)CN(CC1)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C21H30N4O3S/c26-15-10-18-20(27)24-9-8-23(14-19(24)21(28)25(18)11-15)13-17-5-4-16(29-17)12-22-6-2-1-3-7-22/h4-5,15,18-19,26H,1-3,6-14H2/t15-,18+,19-/m1/s1
• InChIKey: YNVMOQPGBJEEDO-AYOQOUSVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R,9R)-5-hydroxy-11-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC传统名: (3S,5R,9R)-5-hydroxy-11-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (6aS,8R,11aR)-8-hydroxy-2-{[5-(1-piperidinylmethyl)-2-thienyl]methyl}octahydro-6H-pyrazino[1,2-a]pyrrolo[1,2-d]pyrazine-6,11(2H)-dione

理论计算性质

JChem

• Acid pKa: 14.79599
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7473803
• LogD (pH = 7.4): -1.2300154
• Log P: 0.32747447
• 摩尔折射率: 111.7713 cm^3
• 极化性: 43.500774 Å^3
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: 0.64
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 4