(2S,7S,15S)-14-[(2-aminoethyl)(methyl)amino]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-ol hydrochloride

• ChemBase编号: 182664
• 分子式: C22H41ClN2O
• 平均质量: 385.02674
• 单一同位素质量: 384.29074162
• SMILES: [C@@]12(C(C3C([C@@]4([C@@H](CC3)CC(CC4)O)C)CC2)CCC1N(CCN)C)C.Cl
• Canonical SMILES: NCCN(C1CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CCC(C2)O)C.Cl
• InChI: InChI=1S/C22H40N2O.ClH/c1-21-10-8-16(25)14-15(21)4-5-17-18-6-7-20(24(3)13-12-23)22(18,2)11-9-19(17)21;/h15-20,25H,4-14,23H2,1-3H3;1H/t15-,16?,17?,18?,19?,20?,21-,22-;/m0./s1
• InChIKey: QBLURVDSNFUIOU-BCLZNGLVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,7S,15S)-14-[(2-aminoethyl)(methyl)amino]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ol hydrochloride
• IUPAC传统名: (2S,7S,15S)-14-[(2-aminoethyl)(methyl)amino]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ol hydrochloride

登记号

• PubChem SID: 164238574
• PubChem CID: 52993262

理论计算性质

• Acid pKa: 18.296396
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7916975
• LogD (pH = 7.4): 0.3995339
• Log P: 3.1155195
• 摩尔折射率: 104.3078 cm^3
• 极化性: 42.027668 Å^3
• 极化表面积: 49.49 Å^2
• 可自由旋转的化学键: 3
• 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: Rare Derivatives of Natural Compounds