[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(isoquinoline-5-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 613737
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)c2c3c(cncc3)ccc2)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C21H30N4O2/c1-23(2)9-10-24(3)12-17-13-25(14-18(17)15-26)21(27)20-6-4-5-16-11-22-8-7-19(16)20/h4-8,11,17-18,26H,9-10,12-15H2,1-3H3/t17-,18-/m1/s1
• InChIKey: ABJFWMUCLYTVMB-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(isoquinoline-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(isoquinoline-5-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(isoquinolin-5-ylcarbonyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5765169
• LogD (pH = 7.4): -1.9457928
• Log P: 0.11593297
• 摩尔折射率: 109.113 cm^3
• 极化性: 42.987316 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.67
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7