(2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 3-(piperidin-1-yl)propanoate hydrochloride

• ChemBase编号: 192613
• 分子式: C35H60ClNO2
• 平均质量: 562.3094
• 单一同位素质量: 561.43125785
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@@H](OC(=O)CCN3CCCCC3)CC4)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C.Cl
• Canonical SMILES: CC(CCC[C@H]([C@H]1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)CCN1CCCCC1)C)C.Cl
• InChI: InChI=1S/C35H59NO2.ClH/c1-25(2)10-9-11-26(3)30-14-15-31-29-13-12-27-24-28(38-33(37)18-23-36-21-7-6-8-22-36)16-19-34(27,4)32(29)17-20-35(30,31)5;/h12,25-26,28-32H,6-11,13-24H2,1-5H3;1H/t26-,28+,29?,30-,31?,32?,34+,35-;/m1./s1
• InChIKey: LQWAYFGIGMGDET-ACPCSQMRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-(piperidin-1-yl)propanoate hydrochloride
• IUPAC传统名: (2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 3-(piperidin-1-yl)propanoate hydrochloride

登记号

• PubChem SID: 164248523
• PubChem CID: 52993748

理论计算性质

• LogD (pH = 5.5): 5.4359794
• LogD (pH = 7.4): 7.1059
• Log P: 8.532892
• 摩尔折射率: 160.0384 cm^3
• 极化性: 63.63903 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false
• 质子受体: 2
• 质子供体: 0

分子性质

产品相关信息

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