methyl 4-{[(2-{1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate

• ChemBase编号: 489914
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: N1(C[C@H]2[C@@H]3N(CCC2)CCCC3)C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C25H37N3O3/c1-31-25(30)20-9-7-19(8-10-20)17-26-14-13-22-11-12-24(29)28(22)18-21-5-4-16-27-15-3-2-6-23(21)27/h7-10,21-23,26H,2-6,11-18H2,1H3/t21-,22?,23+/m0/s1
• InChIKey: PSASREPBRQSTCB-OCESARCHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2-{1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2-{1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• 别名: methyl 4-{[(2-{1-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-5-oxo-2-pyrrolidinyl}ethyl)amino]methyl}benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8980842
• LogD (pH = 7.4): -1.2687954
• Log P: 2.566437
• 摩尔折射率: 123.035 cm^3
• 极化性: 48.12529 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -2.45
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8