(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[(2-methyl-1,3-oxazol-4-yl)methyl]pyrrolidin-3-amine

• ChemBase编号: 697082
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1nc(oc1)C)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1coc(n1)C
• InChI: InChI=1S/C18H25N3O2/c1-13-19-15(12-23-13)9-21-10-17(18(11-21)20(2)3)14-5-7-16(22-4)8-6-14/h5-8,12,17-18H,9-11H2,1-4H3/t17-,18+/m0/s1
• InChIKey: SMLZACHVTHSXAN-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[(2-methyl-1,3-oxazol-4-yl)methyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[(2-methyl-1,3-oxazol-4-yl)methyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[(2-methyl-1,3-oxazol-4-yl)methyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.833383
• LogD (pH = 7.4): -0.31137067
• Log P: 1.4833733
• 摩尔折射率: 90.7889 cm^3
• 极化性: 35.3142 Å^3
• 极化表面积: 41.74 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: 5
• 质子供体: 0
• Log P: 0.84
• LOG S: -1.21
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5