(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl bis(aziridin-1-yl)phosphinate

• ChemBase编号: 185026
• 分子式: C23H35N2O3P
• 平均质量: 418.509361
• 单一同位素质量: 418.23852962
• SMILES: P(=O)(N1CC1)(N1CC1)OC1[C@@]2(C(C3C([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CC1)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CCC2OP(=O)(N1CC1)N1CC1)C)C
• InChI: InChI=1S/C23H35N2O3P/c1-22-9-7-17(26)15-16(22)3-4-18-19-5-6-21(23(19,2)10-8-20(18)22)28-29(27,24-11-12-24)25-13-14-25/h15,18-21H,3-14H2,1-2H3/t18?,19?,20?,21?,22-,23-/m0/s1
• InChIKey: QCLKOEHQDXOBGN-QBFRCJLJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl bis(aziridin-1-yl)phosphinate
• IUPAC传统名: (2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl bis(aziridin-1-yl)phosphinate

登记号

• PubChem SID: 164240936
• PubChem CID: 16396160

理论计算性质

• Acid pKa: 19.086853
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6437585
• LogD (pH = 7.4): 2.6437597
• Log P: 2.6437597
• 摩尔折射率: 114.0223 cm^3
• 极化性: 45.1926 Å^3
• 极化表面积: 49.39 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: Rare Derivatives of Natural Compounds