(1s,4s)-4-[(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)methyl]cyclohexan-1-amine

• ChemBase编号: 739968
• 分子式: C20H33N3
• 平均质量: 315.49612
• 单一同位素质量: 315.26744807
• SMILES: N1(C(c2ccc(CN(C)C)cc2)CCC1)C[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCN1C[C@@H]1CC[C@@H](CC1)N)C
• InChI: InChI=1S/C20H33N3/c1-22(2)14-16-5-9-18(10-6-16)20-4-3-13-23(20)15-17-7-11-19(21)12-8-17/h5-6,9-10,17,19-20H,3-4,7-8,11-15,21H2,1-2H3/t17-,19+,20?
• InChIKey: HMHFUJQLOWBUMZ-CCVCMDGJSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)methyl]cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-[(2-{4-[(dimethylamino)methyl]phenyl}pyrrolidin-1-yl)methyl]cyclohexan-1-amine
• 别名: (4-{1-[(cis-4-aminocyclohexyl)methyl]pyrrolidin-2-yl}benzyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -6.672556
• LogD (pH = 7.4): -4.0798817
• Log P: 2.9422867
• 摩尔折射率: 99.4266 cm^3
• 极化性: 39.29735 Å^3
• 极化表面积: 32.5 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: 1
• Log P: 2.57
• LOG S: -2.69
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 5