(1'R,2'S,6'S,8'R,9'S)-N-[4-(pentyloxy)phenyl]dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.02,6]dodecane-11',1''-cyclohexane]-8'-carboxamide

• ChemBase编号: 190520
• 分子式: C29H41NO7
• 平均质量: 515.63834
• 单一同位素质量: 515.28830266
• SMILES: [C@@H]12[C@@H]([C@@H](O[C@@H]3[C@H]1OC1(O3)CCCCC1)C(=O)Nc1ccc(cc1)OCCCCC)OC1(O2)CCCCC1
• Canonical SMILES: CCCCCOc1ccc(cc1)NC(=O)[C@@H]1O[C@H]2OC3(O[C@H]2[C@H]2[C@@H]1OC1(O2)CCCCC1)CCCCC3
• InChI: InChI=1S/C29H41NO7/c1-2-3-10-19-32-21-13-11-20(12-14-21)30-26(31)24-22-23(35-28(34-22)15-6-4-7-16-28)25-27(33-24)37-29(36-25)17-8-5-9-18-29/h11-14,22-25,27H,2-10,15-19H2,1H3,(H,30,31)/t22-,23+,24+,25-,27-/m0/s1
• InChIKey: MLYPKZFSRQPHJJ-MNAZRCARSA-N

名称和登记号

名称

• IUPAC标准名: (1'R,2'S,6'S,8'R,9'S)-N-[4-(pentyloxy)phenyl]dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.0^2,^6]dodecane-11',1''-cyclohexane]-8'-carboxamide
• IUPAC传统名: (1'R,2'S,6'S,8'R,9'S)-N-[4-(pentyloxy)phenyl]dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.0^2,^6]dodecane-11',1''-cyclohexane]-8'-carboxamide

登记号

• PubChem SID: 164246430
• PubChem CID: 16397545

理论计算性质

• Acid pKa: 11.5083065
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 6.3468604
• LogD (pH = 7.4): 6.346827
• Log P: 6.346861
• 摩尔折射率: 136.8927 cm^3
• 极化性: 54.41488 Å^3
• 极化表面积: 84.48 Å^2
• 可自由旋转的化学键: 7
• 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