(2R)-2,5-dimethyl-3-propyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraen-6-one hydrochloride

• ChemBase编号: 182127
• 分子式: C21H29ClN2O
• 平均质量: 360.92076
• 单一同位素质量: 360.19684124
• SMILES: c12[C@@]3(N(C(=O)C(CC3CCC)C)CCCc2c2c([nH]1)cccc2)C.Cl
• Canonical SMILES: CCCC1CC(C)C(=O)N2[C@@]1(C)c1[nH]c3c(c1CCC2)cccc3.Cl
• InChI: InChI=1S/C21H28N2O.ClH/c1-4-8-15-13-14(2)20(24)23-12-7-10-17-16-9-5-6-11-18(16)22-19(17)21(15,23)3;/h5-6,9,11,14-15,22H,4,7-8,10,12-13H2,1-3H3;1H/t14?,15?,21-;/m1./s1
• InChIKey: NKQAFCCXVLAARR-DFCAWPBBSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2,5-dimethyl-3-propyl-7,18-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-1(11),12,14,16-tetraen-6-one hydrochloride
• IUPAC传统名: (2R)-2,5-dimethyl-3-propyl-7,18-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-1(11),12,14,16-tetraen-6-one hydrochloride

登记号

• PubChem SID: 164238037
• PubChem CID: 52993229

理论计算性质

• Acid pKa: 15.227612
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.453766
• LogD (pH = 7.4): 4.4537687
• Log P: 4.453769
• 摩尔折射率: 97.7993 cm^3
• 极化性: 39.267788 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2
• 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