(3S,4R)-N,N-dimethyl-4-(4-methylphenyl)-1-[(4-methylpiperidin-1-yl)sulfonyl]pyrrolidin-3-amine

• ChemBase编号: 575733
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)c1ccc(cc1)C)N(C)C)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C19H31N3O2S/c1-15-5-7-17(8-6-15)18-13-22(14-19(18)20(3)4)25(23,24)21-11-9-16(2)10-12-21/h5-8,16,18-19H,9-14H2,1-4H3/t18-,19+/m0/s1
• InChIKey: ZOPIZTHFRXAFJH-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.061145864
• LogD (pH = 7.4): 1.6482753
• Log P: 2.1341808
• 摩尔折射率: 103.2573 cm^3
• 极化性: 41.093693 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.55
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2