1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one

• ChemBase编号: 330010
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)CCc2ccccc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)CCc1ccccc1
• InChI: InChI=1S/C21H33N3O2/c1-22-10-5-11-23(13-12-22)14-19-15-24(16-20(19)17-25)21(26)9-8-18-6-3-2-4-7-18/h2-4,6-7,19-20,25H,5,8-17H2,1H3/t19-,20-/m1/s1
• InChIKey: HGKAIUDLRCCCOP-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
• 别名: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(3-phenylpropanoyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9815223
• LogD (pH = 7.4): -1.441235
• Log P: 0.6572975
• 摩尔折射率: 106.3685 cm^3
• 极化性: 41.378803 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.71
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6