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

• ChemBase编号: 770036
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](C2)O)CCN(C3)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN2[C@H](C1)C(=O)N1[C@H](C2=O)C[C@H](C1)O
• InChI: InChI=1S/C18H23N3O4/c1-25-14-4-2-12(3-5-14)9-19-6-7-20-16(11-19)18(24)21-10-13(22)8-15(21)17(20)23/h2-5,13,15-16,22H,6-11H2,1H3/t13-,15+,16-/m1/s1
• InChIKey: QGGFQIRMYXIRRF-VNQPRFMTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R,9R)-5-hydroxy-11-[(4-methoxyphenyl)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-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• 别名: (6aS,8R,11aR)-8-hydroxy-2-(4-methoxybenzyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8980753
• LogD (pH = 7.4): -0.7474049
• Log P: -0.6672805
• 摩尔折射率: 90.8758 cm^3
• 极化性: 35.518494 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: 1.01
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 2