3-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 859576
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)CCc2ccc(N(C)C)cc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H33N3O3/c1-22(2)20-6-3-17(4-7-20)5-8-21(26)24-14-18(19(15-24)16-25)13-23-9-11-27-12-10-23/h3-4,6-7,18-19,25H,5,8-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: LXKAPHXNFAORQQ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-[4-(dimethylamino)phenyl]-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
• 别名: [(3R*,4R*)-1-{3-[4-(dimethylamino)phenyl]propanoyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1152647
• LogD (pH = 7.4): 0.4447566
• Log P: 0.63976157
• 摩尔折射率: 108.9561 cm^3
• 极化性: 41.679928 Å^3
• 极化表面积: 56.25 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: 0.62
• LOG S: -2.47
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7