(11S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

• ChemBase编号: 211196
• 分子式: C27H27N3O2
• 平均质量: 425.52218
• 单一同位素质量: 425.21032712
• SMILES: N12C(=O)c3c(C1c1c(C[C@H]2C(=O)NCCC2=CCCCC2)c2c([nH]1)cccc2)cccc3
• Canonical SMILES: O=C([C@@H]1Cc2c(C3N1C(=O)c1c3cccc1)[nH]c1c2cccc1)NCCC1=CCCCC1
• InChI: InChI=1S/C27H27N3O2/c31-26(28-15-14-17-8-2-1-3-9-17)23-16-21-18-10-6-7-13-22(18)29-24(21)25-19-11-4-5-12-20(19)27(32)30(23)25/h4-8,10-13,23,25,29H,1-3,9,14-16H2,(H,28,31)/t23-,25?/m0/s1
• InChIKey: KLGDUVLGRKMZRB-LFQPHHBNSA-N

名称和登记号

名称

• IUPAC标准名: (11S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
• IUPAC传统名: (11S)-N-[2-(cyclohex-1-en-1-yl)ethyl]-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

登记号

• PubChem SID: 164267106
• PubChem CID: 16403719

理论计算性质

• Acid pKa: 14.102072
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.047349
• LogD (pH = 7.4): 4.047349
• Log P: 4.047349
• 摩尔折射率: 125.8626 cm^3
• 极化性: 48.845737 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 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