N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}propanamide

• ChemBase编号: 226767
• 分子式: C31H42N2O4
• 平均质量: 506.67618
• 单一同位素质量: 506.31445783
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CCC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C31H42N2O4/c1-21-24(10-11-29(34)32-20-23-8-7-17-33-16-6-3-9-26(23)33)30(35)36-28-19-27-22(18-25(21)28)12-15-31(37-27)13-4-2-5-14-31/h18-19,23,26H,2-17,20H2,1H3,(H,32,34)/t23-,26+/m0/s1
• InChIKey: YCIUCRDWESOBAM-JYFHCDHNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}propanamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-{6'-methyl-8'-oxo-3',4'-dihydrospiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}propanamide

登记号

• PubChem SID: 164282677
• PubChem CID: 71753919

理论计算性质

• Acid pKa: 15.461054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5796273
• LogD (pH = 7.4): 2.899213
• Log P: 4.9528556
• 摩尔折射率: 145.0341 cm^3
• 极化性: 56.629578 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds