(5S,9aS,9bS)-5-(3-hydroxy-4-methoxyphenyl)-2-(1-methylpiperidin-4-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase编号: 681397
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C1(=O)[C@@]23N([C@@H](C[C@H]2CN1C1CCN(CC1)C)c1cc(c(cc1)OC)O)CCC3
• Canonical SMILES: COc1ccc(cc1O)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCN(CC1)C
• InChI: InChI=1S/C22H31N3O3/c1-23-10-6-17(7-11-23)24-14-16-13-18(15-4-5-20(28-2)19(26)12-15)25-9-3-8-22(16,25)21(24)27/h4-5,12,16-18,26H,3,6-11,13-14H2,1-2H3/t16-,18-,22-/m0/s1
• InChIKey: AQKIUKGAESZFCG-ZJBJCVSYSA-N

名称和登记号

名称

• IUPAC标准名: (5S,9aS,9bS)-5-(3-hydroxy-4-methoxyphenyl)-2-(1-methylpiperidin-4-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC传统名: (5S,9aS,9bS)-5-(3-hydroxy-4-methoxyphenyl)-2-(1-methylpiperidin-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• 别名: (3aS*,5S*,9aS*)-5-(3-hydroxy-4-methoxyphenyl)-2-(1-methyl-4-piperidinyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 9.865515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.030794
• LogD (pH = 7.4): -0.515858
• Log P: 1.0398314
• 摩尔折射率: 108.6985 cm^3
• 极化性: 42.41903 Å^3
• 极化表面积: 56.25 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: 0.94
• LOG S: -1.8
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 2