1-[(3S,4R)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 700034
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)CCOc1c(cc(cc1)C)OC)C(C)C)N(C)C
• Canonical SMILES: COc1cc(C)ccc1OCCN1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C20H33N3O3/c1-14(2)16-12-23(13-17(16)21-20(24)22(4)5)9-10-26-18-8-7-15(3)11-19(18)25-6/h7-8,11,14,16-17H,9-10,12-13H2,1-6H3,(H,21,24)/t16-,17+/m0/s1
• InChIKey: PBVGQVOGRFNHNM-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.023274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2430165
• LogD (pH = 7.4): 1.5280942
• Log P: 2.4847517
• 摩尔折射率: 104.041 cm^3
• 极化性: 40.529076 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 3.47
• LOG S: -4.81
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7