1-(3,4-dimethoxyphenyl)-3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase编号: 576218
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: N1(C[C@H](NC(=O)Nc2cc(c(cc2)OC)OC)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc(c(c1)OC)OC)C(C)C
• InChI: InChI=1S/C17H27N3O4/c1-11(2)20-9-13(16(10-20)24-5)19-17(21)18-12-6-7-14(22-3)15(8-12)23-4/h6-8,11,13,16H,9-10H2,1-5H3,(H2,18,19,21)/t13-,16-/m0/s1
• InChIKey: FUHUSFBUOYCQSG-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethoxyphenyl)-3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC传统名: 1-(3,4-dimethoxyphenyl)-3-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]urea
• 别名: N-(3,4-dimethoxyphenyl)-N'-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 13.697724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1850955
• LogD (pH = 7.4): 0.588791
• Log P: 1.4788054
• 摩尔折射率: 93.0222 cm^3
• 极化性: 35.781643 Å^3
• 极化表面积: 72.06 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: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.94
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 6