(3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 641891
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c12c(CN3C[C@H]([C@@H](C3)N(C)C)c3ccc(cc3)C)cccc1non2
• Canonical SMILES: CN([C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1cccc2c1non2)C
• InChI: InChI=1S/C20H24N4O/c1-14-7-9-15(10-8-14)17-12-24(13-19(17)23(2)3)11-16-5-4-6-18-20(16)22-25-21-18/h4-10,17,19H,11-13H2,1-3H3/t17-,19+/m0/s1
• InChIKey: GZIQNJWBNMGFJV-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34860575
• LogD (pH = 7.4): 0.9920704
• Log P: 3.3580606
• 摩尔折射率: 100.8158 cm^3
• 极化性: 39.495586 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.12
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4