[(3R,4R)-1-({3-[(dimethylamino)methyl]phenyl}methyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 661983
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1cc(CN(C)C)ccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1cccc(c1)CN(C)C
• InChI: InChI=1S/C20H33N3O/c1-21(2)11-17-6-5-7-18(10-17)12-23-14-19(20(15-23)16-24)13-22-8-3-4-9-22/h5-7,10,19-20,24H,3-4,8-9,11-16H2,1-2H3/t19-,20-/m1/s1
• InChIKey: DSHHLMBFNARXAQ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-({3-[(dimethylamino)methyl]phenyl}methyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-({3-[(dimethylamino)methyl]phenyl}methyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-{3-[(dimethylamino)methyl]benzyl}-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -7.079409
• LogD (pH = 7.4): -3.106091
• Log P: 1.3160827
• 摩尔折射率: 102.5552 cm^3
• 极化性: 39.876553 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.61
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7