(3S,4S)-4-(dimethylamino)-1-({4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}methyl)pyrrolidin-3-ol

• ChemBase编号: 586877
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)Cc1ccc(cc1)OCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCOc1ccc(cc1)CN1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C21H36N4O2/c1-4-23-9-11-24(12-10-23)13-14-27-19-7-5-18(6-8-19)15-25-16-20(22(2)3)21(26)17-25/h5-8,20-21,26H,4,9-17H2,1-3H3/t20-,21-/m0/s1
• InChIKey: KEGKXRKLULARPU-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-({4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}methyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-({4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}methyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-{4-[2-(4-ethylpiperazin-1-yl)ethoxy]benzyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.186028
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.86886
• LogD (pH = 7.4): -1.4760373
• Log P: 1.256095
• 摩尔折射率: 111.5645 cm^3
• 极化性: 43.902573 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: 0.06
• LOG S: -0.99
• 极化表面积: 42.42 Å^2
• 可自由旋转的化学键: 8