(3S,4R)-1-[3-(difluoromethoxy)benzoyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 756222
• 分子式: C21H24F2N2O2
• 平均质量: 374.4242664
• 单一同位素质量: 374.18058446
• SMILES: N1(C(=O)c2cc(OC(F)F)ccc2)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)F
• InChI: InChI=1S/C21H24F2N2O2/c1-14-7-9-15(10-8-14)18-12-25(13-19(18)24(2)3)20(26)16-5-4-6-17(11-16)27-21(22)23/h4-11,18-19,21H,12-13H2,1-3H3/t18-,19+/m0/s1
• InChIKey: QDYOQYOBZQARNI-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(difluoromethoxy)benzoyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[3-(difluoromethoxy)benzoyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[3-(difluoromethoxy)benzoyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2237769
• LogD (pH = 7.4): 2.967141
• Log P: 4.1337204
• 摩尔折射率: 101.5402 cm^3
• 极化性: 38.29052 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 3.04
• LOG S: -4.53
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5