[(2S,4R)-4-(dimethylamino)-1-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)pyrrolidin-2-yl]methanol

• ChemBase编号: 695503
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: N1(Cc2c(OCCN3CCN(CC3)C)cccc2)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1ccccc1OCCN1CCN(CC1)C)N(C)C
• InChI: InChI=1S/C21H36N4O2/c1-22(2)19-14-20(17-26)25(16-19)15-18-6-4-5-7-21(18)27-13-12-24-10-8-23(3)9-11-24/h4-7,19-20,26H,8-17H2,1-3H3/t19-,20+/m1/s1
• InChIKey: LABKWBWDBJCSKT-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-4-(dimethylamino)-1-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-4-(dimethylamino)-1-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)pyrrolidin-2-yl]methanol
• 别名: ((2S,4R)-4-(dimethylamino)-1-{2-[2-(4-methylpiperazin-1-yl)ethoxy]benzyl}pyrrolidin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.109133
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.0761876
• LogD (pH = 7.4): -1.756259
• Log P: 0.9592469
• 摩尔折射率: 111.6813 cm^3
• 极化性: 43.90282 Å^3
• 极化表面积: 42.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.55
• 极化表面积: 42.42 Å^2
• 可自由旋转的化学键: 8