2-(1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl 1-benzyl pyrrolidine-1,2-dicarboxylate

• ChemBase编号: 208391
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(C(=O)OCc2ccccc2)C(C(=O)OC[C@@H]2[C@H]3N(CCC2)CCCC3)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)OCc1ccccc1)OC[C@H]1CCCN2[C@H]1CCCC2
• InChI: InChI=1S/C23H32N2O4/c26-22(28-17-19-10-6-14-24-13-5-4-11-20(19)24)21-12-7-15-25(21)23(27)29-16-18-8-2-1-3-9-18/h1-3,8-9,19-21H,4-7,10-17H2/t19-,20+,21?/m1/s1
• InChIKey: VLFJMSSAAUTMQU-PDYHCXRVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl 1-benzyl pyrrolidine-1,2-dicarboxylate
• IUPAC传统名: 2-(1S,9aS)-octahydro-1H-quinolizin-1-ylmethyl 1-benzyl pyrrolidine-1,2-dicarboxylate

登记号

• PubChem SID: 164264301
• PubChem CID: 16402221

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.12158546
• LogD (pH = 7.4): 1.5599513
• Log P: 3.441556
• 摩尔折射率: 110.618 cm^3
• 极化性: 43.64153 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds