(3aS,4aR,9aR)-4-hydroxy-3-({[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}methyl)-4a,5-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one hydrochloride

• ChemBase编号: 188260
• 分子式: C26H35ClN2O4
• 平均质量: 475.0201
• 单一同位素质量: 474.22853529
• SMILES: [C@@H]12C([C@]3(C(=CCCC3C)C[C@H]2OC(=O)C1CNCCc1c2c([nH]c1)ccc(c2)OC)C)O.Cl
• Canonical SMILES: COc1ccc2c(c1)c(CCNCC1C(=O)O[C@H]3[C@@H]1C(O)[C@]1(C(=CCCC1C)C3)C)c[nH]2.Cl
• InChI: InChI=1S/C26H34N2O4.ClH/c1-15-5-4-6-17-11-22-23(24(29)26(15,17)2)20(25(30)32-22)14-27-10-9-16-13-28-21-8-7-18(31-3)12-19(16)21;/h6-8,12-13,15,20,22-24,27-29H,4-5,9-11,14H2,1-3H3;1H/t15?,20?,22-,23-,24?,26-;/m1./s1
• InChIKey: ZVYHLBRBDPKHKA-SLNGGSLSSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,4aR,9aR)-4-hydroxy-3-({[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}methyl)-4a,5-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one hydrochloride
• IUPAC传统名: (3aS,4aR,9aR)-4-hydroxy-3-({[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}methyl)-4a,5-dimethyl-3H,3aH,4H,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one hydrochloride

登记号

• PubChem SID: 164244170
• PubChem CID: 52993582

理论计算性质

• Acid pKa: 14.306976
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.2097862
• LogD (pH = 7.4): 0.85699457
• Log P: 2.968285
• 摩尔折射率: 124.0073 cm^3
• 极化性: 49.761017 Å^3
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 6
• 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