N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamide

• ChemBase编号: 226452
• 分子式: C30H38N2O4
• 平均质量: 490.63372
• 单一同位素质量: 490.28315771
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C30H38N2O4/c1-18-21(12-13-27(33)31-17-20-8-7-15-32-14-6-5-10-25(20)32)30(34)36-28-19(2)29-24(16-23(18)28)22-9-3-4-11-26(22)35-29/h16,20,25H,3-15,17H2,1-2H3,(H,31,33)/t20-,25+/m0/s1
• InChIKey: VDLYPUNKADCWHI-NBGIEHNGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamide

登记号

• PubChem SID: 164282362
• PubChem CID: 71753617

理论计算性质

• Acid pKa: 15.462406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4186949
• LogD (pH = 7.4): 2.7382805
• Log P: 4.791923
• 摩尔折射率: 141.1525 cm^3
• 极化性: 55.380653 Å^3
• 极化表面积: 71.78 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