N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

• ChemBase编号: 228025
• 分子式: C27H39N3O3
• 平均质量: 453.61686
• 单一同位素质量: 453.29914212
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)CCCC2)CCOC
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCC2)C(=O)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C27H39N3O3/c1-33-18-17-30-26(32)22-11-3-2-10-21(22)24(27(30)13-5-6-14-27)25(31)28-19-20-9-8-16-29-15-7-4-12-23(20)29/h2-3,10-11,20,23-24H,4-9,12-19H2,1H3,(H,28,31)/t20-,23+,24?/m0/s1
• InChIKey: ODHLAEZTVHTILR-NKCAITPYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2'-(2-methoxyethyl)-1'-oxo-4'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxamide

登记号

• PubChem SID: 164283935
• PubChem CID: 71755144

理论计算性质

• Acid pKa: 15.64325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5961254
• LogD (pH = 7.4): 0.72346145
• Log P: 2.7771041
• 摩尔折射率: 130.373 cm^3
• 极化性: 50.49973 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 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