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

• ChemBase编号: 227984
• 分子式: C29H41N3O3
• 平均质量: 479.65414
• 单一同位素质量: 479.31479219
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)CCCC2)CC1OCCC1
• Canonical SMILES: O=C(C1c2ccccc2C(=O)N(C21CCCC2)CC1CCCO1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C29H41N3O3/c33-27(30-19-21-9-7-17-31-16-6-3-13-25(21)31)26-23-11-1-2-12-24(23)28(34)32(20-22-10-8-18-35-22)29(26)14-4-5-15-29/h1-2,11-12,21-22,25-26H,3-10,13-20H2,(H,30,33)/t21-,22?,25+,26?/m0/s1
• InChIKey: IFCCIXNUNRNEOZ-DTBOBFTMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283894
• PubChem CID: 71755103

理论计算性质

• Acid pKa: 15.635661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13056351
• LogD (pH = 7.4): 1.189026
• Log P: 3.2426686
• 摩尔折射率: 137.5842 cm^3
• 极化性: 53.45424 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 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