2-{3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy}acetamide

• ChemBase编号: 584619
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1(C(=O)c2cc(OCC(=O)N)ccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C17H25N3O4/c1-19(2)7-13-8-20(9-14(13)10-21)17(23)12-4-3-5-15(6-12)24-11-16(18)22/h3-6,13-14,21H,7-11H2,1-2H3,(H2,18,22)/t13-,14-/m1/s1
• InChIKey: KYUUYSAMUMVOMS-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy}acetamide
• 别名: 2-(3-{[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.937385
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.4545894
• LogD (pH = 7.4): -2.9718502
• Log P: -1.1611464
• 摩尔折射率: 91.1706 cm^3
• 极化性: 34.91164 Å^3
• 极化表面积: 96.1 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: -1.42
• LOG S: -1.74
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 7