(3R,4R)-3-cyclopropyl-4-methyl-1-{1-[4-(propan-2-yloxy)phenyl]cyclopentanecarbonyl}pyrrolidin-3-ol

• ChemBase编号: 465126
• 分子式: C23H33NO3
• 平均质量: 371.51302
• 单一同位素质量: 371.24604392
• SMILES: N1(C(=O)C2(c3ccc(OC(C)C)cc3)CCCC2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: CC(Oc1ccc(cc1)C1(CCCC1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C)C
• InChI: InChI=1S/C23H33NO3/c1-16(2)27-20-10-8-18(9-11-20)22(12-4-5-13-22)21(25)24-14-17(3)23(26,15-24)19-6-7-19/h8-11,16-17,19,26H,4-7,12-15H2,1-3H3/t17-,23+/m1/s1
• InChIKey: PXDXUASBBMZXMB-HXOBKFHXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-{1-[4-(propan-2-yloxy)phenyl]cyclopentanecarbonyl}pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-[1-(4-isopropoxyphenyl)cyclopentanecarbonyl]-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-{[1-(4-isopropoxyphenyl)cyclopentyl]carbonyl}-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.934396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8332963
• LogD (pH = 7.4): 3.8332965
• Log P: 3.8332968
• 摩尔折射率: 106.194 cm^3
• 极化性: 41.947845 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.24
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5