(3S,4R)-N,N-dimethyl-1-(3-phenylbenzoyl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 582037
• 分子式: C22H28N2O
• 平均质量: 336.47052
• 单一同位素质量: 336.22016353
• SMILES: N1(C(=O)c2cc(c3ccccc3)ccc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cccc(c1)c1ccccc1)C
• InChI: InChI=1S/C22H28N2O/c1-16(2)20-14-24(15-21(20)23(3)4)22(25)19-12-8-11-18(13-19)17-9-6-5-7-10-17/h5-13,16,20-21H,14-15H2,1-4H3/t20-,21+/m0/s1
• InChIKey: SPRURVOCKJMDLH-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-1-(3-phenylbenzoyl)-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-isopropyl-N,N-dimethyl-1-(3-phenylbenzoyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(3-biphenylylcarbonyl)-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.86263674
• LogD (pH = 7.4): 2.423067
• Log P: 4.0962214
• 摩尔折射率: 104.2177 cm^3
• 极化性: 41.570904 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.39
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4