1-[(3S,4R)-1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 640837
• 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(OCCO)ccc1)C(C)C)N(C)C
• Canonical SMILES: OCCOc1cccc(c1)CN1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C19H31N3O3/c1-14(2)17-12-22(13-18(17)20-19(24)21(3)4)11-15-6-5-7-16(10-15)25-9-8-23/h5-7,10,14,17-18,23H,8-9,11-13H2,1-4H3,(H,20,24)/t17-,18+/m0/s1
• InChIKey: ZXZCCPPTUAGJCJ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-1-[3-(2-hydroxyethoxy)benzyl]-4-isopropylpyrrolidin-3-yl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.861978
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.481527
• LogD (pH = 7.4): 0.2758504
• Log P: 1.3616519
• 摩尔折射率: 99.3525 cm^3
• 极化性: 38.703545 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.29
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7