(3S,5R,9R)-5-hydroxy-11-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase编号: 534207
• 分子式: C21H25N5O4
• 平均质量: 411.4543
• 单一同位素质量: 411.19065431
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](C2)O)CCN(C3)Cc1cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCN2[C@H](C1)C(=O)N1[C@H](C2=O)C[C@H](C1)O
• InChI: InChI=1S/C21H25N5O4/c1-30-19-5-3-2-4-16(19)26-11-14(9-22-26)10-23-6-7-24-18(13-23)21(29)25-12-15(27)8-17(25)20(24)28/h2-5,9,11,15,17-18,27H,6-8,10,12-13H2,1H3/t15-,17+,18-/m1/s1
• InChIKey: MMOLLOXJSDBEND-BPQIPLTHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R,9R)-5-hydroxy-11-{[1-(2-methoxyphenyl)-1H-pyrazol-4-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-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (6aS,8R,11aR)-8-hydroxy-2-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]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: 14.795991
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4275526
• LogD (pH = 7.4): -0.61322516
• Log P: -0.58146197
• 摩尔折射率: 109.2375 cm^3
• 极化性: 42.591743 Å^3
• 极化表面积: 91.14 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: 7
• 质子供体: 1
• Log P: 1.33
• LOG S: -0.26
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 3