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

• ChemBase编号: 507225
• 分子式: C17H29N3O
• 平均质量: 291.43166
• 单一同位素质量: 291.23106256
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1cc(ccc1)CCN
• Canonical SMILES: NCCc1cccc(c1)CN1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C17H29N3O/c1-19(2)10-16-11-20(12-17(16)13-21)9-15-5-3-4-14(8-15)6-7-18/h3-5,8,16-17,21H,6-7,9-13,18H2,1-2H3/t16-,17-/m1/s1
• InChIKey: DLCWNRGKGZYNJR-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -8.078138
• LogD (pH = 7.4): -4.764335
• Log P: 0.3833181
• 摩尔折射率: 89.6999 cm^3
• 极化性: 35.00028 Å^3
• 极化表面积: 52.73 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: 2
• Log P: 0.12
• LOG S: -0.42
• 极化表面积: 52.73 Å^2
• 可自由旋转的化学键: 7