(3S,5S,9R)-5-{[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]amino}-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

• ChemBase编号: 433787
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@@H](C2)NCc1c(nn(c1)C)c1ccccc1)CCC3
• Canonical SMILES: Cn1nc(c(c1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H]1N(C2=O)CCC1)c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-24-12-15(19(23-24)14-6-3-2-4-7-14)11-22-16-10-18-21(28)25-9-5-8-17(25)20(27)26(18)13-16/h2-4,6-7,12,16-18,22H,5,8-11,13H2,1H3/t16-,17+,18-/m0/s1
• InChIKey: KUJYRWHMVLXSKD-KSZLIROESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S,9R)-5-{[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]amino}-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• IUPAC传统名: (3S,5S,9R)-5-{[(1-methyl-3-phenylpyrazol-4-yl)methyl]amino}-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• 别名: (2S,5aR,10aS)-2-{[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]amino}octahydro-5H,10H-dipyrrolo[1,2-a:1',2'-d]pyrazine-5,10-dione

理论计算性质

JChem

• Acid pKa: 19.172134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1077228
• LogD (pH = 7.4): -0.52428883
• Log P: 0.835703
• 摩尔折射率: 116.0032 cm^3
• 极化性: 41.853996 Å^3
• 极化表面积: 70.47 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: 1.3
• LOG S: -1.93
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4