(2S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl 3-(morpholin-4-yl)propanoate hydrochloride

• ChemBase编号: 192317
• 分子式: C26H42ClNO4
• 平均质量: 468.06898
• 单一同位素质量: 467.28023651
• SMILES: [C@@]12(C(C3C([C@@]4(C(CC(=O)CC4)CC3)C)CC2)CCC1OC(=O)CCN1CCOCC1)C.Cl
• Canonical SMILES: O=C1CC[C@]2(C(C1)CCC1C2CC[C@]2(C1CCC2OC(=O)CCN1CCOCC1)C)C.Cl
• InChI: InChI=1S/C26H41NO4.ClH/c1-25-10-7-19(28)17-18(25)3-4-20-21-5-6-23(26(21,2)11-8-22(20)25)31-24(29)9-12-27-13-15-30-16-14-27;/h18,20-23H,3-17H2,1-2H3;1H/t18?,20?,21?,22?,23?,25-,26-;/m0./s1
• InChIKey: LUZWBEFYJXPSMM-MPUSZQAASA-N

名称和登记号

名称

• IUPAC标准名: (2S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl 3-(morpholin-4-yl)propanoate hydrochloride
• IUPAC传统名: (2S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl 3-(morpholin-4-yl)propanoate hydrochloride

登记号

• PubChem SID: 164248227
• PubChem CID: 52993743

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.611277
• LogD (pH = 7.4): 3.6955543
• Log P: 3.7623937
• 摩尔折射率: 119.9575 cm^3
• 极化性: 48.0297 Å^3
• 极化表面积: 55.84 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

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds