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

• ChemBase编号: 416201
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)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)N1CCNC1=O
• InChI: InChI=1S/C18H26N4O3/c1-20(2)9-14-10-21(11-15(14)12-23)17(24)13-4-3-5-16(8-13)22-7-6-19-18(22)25/h3-5,8,14-15,23H,6-7,9-12H2,1-2H3,(H,19,25)/t14-,15-/m1/s1
• InChIKey: RQLIBISSPQZZFF-HUUCEWRRSA-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}imidazolidin-2-one
• IUPAC传统名: 1-{3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(3-{[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.192165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.147577
• LogD (pH = 7.4): -2.6648378
• Log P: -0.85413384
• 摩尔折射率: 96.3839 cm^3
• 极化性: 36.460205 Å^3
• 极化表面积: 76.12 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: 2
• Log P: -2.23
• LOG S: -1.13
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 5