tert-butyl 2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinoline-2-carbonyl]pyrrolidine-1-carboxylate

• ChemBase编号: 202979
• 分子式: C19H32N2O4
• 平均质量: 352.46838
• 单一同位素质量: 352.23620751
• SMILES: N1(C(=O)OC(C)(C)C)C(C(=O)N2C[C@H]3[C@](CC2)(O)CCCC3)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)OC(C)(C)C)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C19H32N2O4/c1-18(2,3)25-17(23)21-11-6-8-15(21)16(22)20-12-10-19(24)9-5-4-7-14(19)13-20/h14-15,24H,4-13H2,1-3H3/t14-,15?,19-/m0/s1
• InChIKey: MRERUUXNOAWNLS-OCGXIWQUSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinoline-2-carbonyl]pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl 2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinoline-2-carbonyl]pyrrolidine-1-carboxylate

登记号

• PubChem SID: 164258889
• PubChem CID: 16400466

理论计算性质

• Acid pKa: 14.470209
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4077861
• LogD (pH = 7.4): 1.4077861
• Log P: 1.4077861
• 摩尔折射率: 94.7767 cm^3
• 极化性: 37.301556 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds