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

• ChemBase编号: 349625
• 分子式: C19H30FN3O2
• 平均质量: 351.4588032
• 单一同位素质量: 351.23220544
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)CCCOc1ccc(F)cc1)C(C)C)N(C)C
• Canonical SMILES: Fc1ccc(cc1)OCCCN1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C19H30FN3O2/c1-14(2)17-12-23(13-18(17)21-19(24)22(3)4)10-5-11-25-16-8-6-15(20)7-9-16/h6-9,14,17-18H,5,10-13H2,1-4H3,(H,21,24)/t17-,18+/m0/s1
• InChIKey: HMPSPVSOUBMSAE-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.13712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7713928
• LogD (pH = 7.4): 0.89493865
• Log P: 2.3316634
• 摩尔折射率: 97.6184 cm^3
• 极化性: 37.750732 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.96
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7