1-[(3S,4R)-1-[(3,4-dimethoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 522071
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)Cc1cc(c(cc1)OC)OC)C(C)C)N(C)C
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C19H31N3O3/c1-13(2)15-11-22(12-16(15)20-19(23)21(3)4)10-14-7-8-17(24-5)18(9-14)25-6/h7-9,13,15-16H,10-12H2,1-6H3,(H,20,23)/t15-,16+/m0/s1
• InChIKey: BXOGEMIAPFOEOA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-[(3,4-dimethoxyphenyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-[(3,4-dimethoxyphenyl)methyl]-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-[(3S*,4R*)-1-(3,4-dimethoxybenzyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylurea

理论计算性质

JChem

• Log P: 1.8940827
• 摩尔折射率: 99.5234 cm^3
• 极化性: 38.761074 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.016783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7041831
• LogD (pH = 7.4): 1.0693979

Provided by Chembridge

• Log P: 2.6
• LOG S: -3.97
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1