(2'R,14'S,15'S)-N-ethyl-2',5'',5'',15'-tetramethyldispiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane-14',2''-[1,4]oxazolidin]-7'-ene-4''-carboxamide

• ChemBase编号: 183974
• 分子式: C28H44N2O4
• 平均质量: 472.65996
• 单一同位素质量: 472.3301079
• SMILES: N1(C(O[C@@]2([C@@]3(C(C4C([C@@]5(C(=CC4)CC4(OCCO4)CC5)C)CC3)CC2)C)C1)(C)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)N1C[C@]2(OC1(C)C)CCC1[C@]2(C)CCC2C1CC=C1[C@]2(C)CCC2(C1)OCCO2
• InChI: InChI=1S/C28H44N2O4/c1-6-29-23(31)30-18-27(34-24(30,2)3)12-10-22-20-8-7-19-17-28(32-15-16-33-28)14-13-25(19,4)21(20)9-11-26(22,27)5/h7,20-22H,6,8-18H2,1-5H3,(H,29,31)/t20?,21?,22?,25-,26-,27+/m0/s1
• InChIKey: AUHGSFJWFOFKRZ-RUHHAPKMSA-N

名称和登记号

名称

• IUPAC标准名: (2'R,14'S,15'S)-N-ethyl-2',5'',5'',15'-tetramethyldispiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-14',2''-[1,4]oxazolidin]-7'-ene-4''-carboxamide
• IUPAC传统名: (2'R,14'S,15'S)-N-ethyl-2',5'',5'',15'-tetramethyldispiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-14',2''-[1,4]oxazolidin]-7'-ene-4''-carboxamide

登记号

• PubChem SID: 164239884
• PubChem CID: 45490430

理论计算性质

• Acid pKa: 15.326498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7413626
• LogD (pH = 7.4): 3.7413626
• Log P: 3.7413626
• 摩尔折射率: 132.6604 cm^3
• 极化性: 52.111885 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds