4-[(4aS,8aS)-4a-hydroxy-decahydroisoquinoline-2-carbonyl]-2-(2-methoxyethyl)-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 226354
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1(C(=O)N2C[C@H]3[C@](CC2)(O)CCCC3)cn(c(=O)c2c1cccc2)CCOC
• Canonical SMILES: COCCn1cc(C(=O)N2CC[C@@]3([C@H](C2)CCCC3)O)c2c(c1=O)cccc2
• InChI: InChI=1S/C22H28N2O4/c1-28-13-12-24-15-19(17-7-2-3-8-18(17)20(24)25)21(26)23-11-10-22(27)9-5-4-6-16(22)14-23/h2-3,7-8,15-16,27H,4-6,9-14H2,1H3/t16-,22-/m0/s1
• InChIKey: LHRMILMPYQRAJX-AOMKIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aS,8aS)-4a-hydroxy-decahydroisoquinoline-2-carbonyl]-2-(2-methoxyethyl)-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-[(4aS,8aS)-4a-hydroxy-octahydroisoquinoline-2-carbonyl]-2-(2-methoxyethyl)isoquinolin-1-one

登记号

• PubChem SID: 164282264
• PubChem CID: 71692296

理论计算性质

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.470193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.213484
• LogD (pH = 7.4): 1.2137486
• Log P: 1.213752
• 摩尔折射率: 107.0925 cm^3
• 极化性: 40.955383 Å^3
• 极化表面积: 70.08 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds