[(3R,4S)-1-{[3-(2-aminoethyl)phenyl]methyl}-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 416243
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1cc(ccc1)CCN
• Canonical SMILES: NCCc1cccc(c1)CN1C[C@H]([C@H](C1)CO)CN1CCCN(CC1)C
• InChI: InChI=1S/C21H36N4O/c1-23-8-3-9-24(11-10-23)14-20-15-25(16-21(20)17-26)13-19-5-2-4-18(12-19)6-7-22/h2,4-5,12,20-21,26H,3,6-11,13-17,22H2,1H3/t20-,21-/m1/s1
• InChIKey: LOTADVRYAQFKRS-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-{[3-(2-aminoethyl)phenyl]methyl}-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-{[3-(2-aminoethyl)phenyl]methyl}-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-[3-(2-aminoethyl)benzyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -9.231146
• LogD (pH = 7.4): -5.788638
• Log P: 0.2903974
• 摩尔折射率: 110.6154 cm^3
• 极化性: 43.16803 Å^3
• 极化表面积: 55.97 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: 2
• Log P: 0.08
• LOG S: -0.89
• 极化表面积: 55.97 Å^2
• 可自由旋转的化学键: 7