1-{3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 618203
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)c2cc(N3C(=O)CCC3)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)N1CCCC1=O
• InChI: InChI=1S/C19H27N3O3/c1-20(2)10-15-11-21(12-16(15)13-23)19(25)14-5-3-6-17(9-14)22-8-4-7-18(22)24/h3,5-6,9,15-16,23H,4,7-8,10-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: RFAWQPLHSANOSX-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6391795
• LogD (pH = 7.4): -2.1564405
• Log P: -0.34573647
• 摩尔折射率: 97.6748 cm^3
• 极化性: 37.151573 Å^3
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.33
• LOG S: -1.89
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5