N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase编号: 226489
• 分子式: C30H40N2O4
• 平均质量: 492.6496
• 单一同位素质量: 492.29880777
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C30H40N2O4/c1-18-21(11-12-26(33)31-16-20-9-8-14-32-13-7-6-10-25(20)32)29(34)36-28-19(2)27-23(15-22(18)28)24(17-35-27)30(3,4)5/h15,17,20,25H,6-14,16H2,1-5H3,(H,31,33)/t20-,25+/m0/s1
• InChIKey: AILNQBVJVFAWKW-NBGIEHNGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

登记号

• PubChem SID: 164282399
• PubChem CID: 71753654

理论计算性质

• Acid pKa: 15.451527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7474033
• LogD (pH = 7.4): 3.066989
• Log P: 5.1206317
• 摩尔折射率: 142.3047 cm^3
• 极化性: 56.190956 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6
• 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