(2R,14R)-2,14-dimethyl-13-(6-methylheptan-2-yl)-5-azatetracyclo[7.7.0.02,6.010,14]hexadecane hydrochloride

• ChemBase编号: 180970
• 分子式: C25H46ClN
• 平均质量: 396.09244
• 单一同位素质量: 395.33187816
• SMILES: [C@@]12(C(C3C([C@@]4(C(NCC4)CC3)C)CC2)CCC1C(CCCC(C)C)C)C.Cl
• Canonical SMILES: CC(CCCC(C1CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)CCN2)C)C.Cl
• InChI: InChI=1S/C25H45N.ClH/c1-17(2)7-6-8-18(3)20-10-11-21-19-9-12-23-25(5,15-16-26-23)22(19)13-14-24(20,21)4;/h17-23,26H,6-16H2,1-5H3;1H/t18?,19?,20?,21?,22?,23?,24-,25-;/m1./s1
• InChIKey: FWIGWQNVTGVWQZ-URJLOLOISA-N

名称和登记号

名称

• IUPAC标准名: (2R,14R)-2,14-dimethyl-13-(6-methylheptan-2-yl)-5-azatetracyclo[7.7.0.0^2,^6.0^1^0,^1^4]hexadecane hydrochloride
• IUPAC传统名: (2R,14R)-2,14-dimethyl-13-(6-methylheptan-2-yl)-5-azatetracyclo[7.7.0.0^2,^6.0^1^0,^1^4]hexadecane hydrochloride

登记号

• PubChem SID: 164236880
• PubChem CID: 52993146

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.572882
• LogD (pH = 7.4): 3.6309114
• Log P: 6.814111
• 摩尔折射率: 112.3646 cm^3
• 极化性: 45.462322 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds