(3S,5R,9R)-5-hydroxy-11-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase编号: 745049
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](C2)O)CCN(C3)Cc1cc(c(cc1)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN2[C@H](C1)C(=O)N1[C@H](C2=O)C[C@H](C1)O
• InChI: InChI=1S/C20H27N3O5/c1-27-12-14-7-13(3-4-18(14)28-2)9-21-5-6-22-17(11-21)20(26)23-10-15(24)8-16(23)19(22)25/h3-4,7,15-17,24H,5-6,8-12H2,1-2H3/t15-,16+,17-/m1/s1
• InChIKey: DJRZRESBWMUOQM-IXDOHACOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R,9R)-5-hydroxy-11-{[4-methoxy-3-(methoxymethyl)phenyl]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-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (6aS,8R,11aR)-8-hydroxy-2-[4-methoxy-3-(methoxymethyl)benzyl]octahydro-6H-pyrazino[1,2-a]pyrrolo[1,2-d]pyrazine-6,11(2H)-dione

理论计算性质

Provided by Chembridge

• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: 0.59

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.795991
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.886684
• LogD (pH = 7.4): -0.8501828
• Log P: -0.7915037
• 摩尔折射率: 102.4429 cm^3
• 极化性: 39.902515 Å^3
• 极化表面积: 82.55 Å^2