N-benzyl-2-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]acetamide

• ChemBase编号: 693387
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)NCc1ccccc1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: O=C(CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)NCc1ccccc1
• InChI: InChI=1S/C22H29N3O/c1-17-9-11-19(12-10-17)20-14-25(15-21(20)24(2)3)16-22(26)23-13-18-7-5-4-6-8-18/h4-12,20-21H,13-16H2,1-3H3,(H,23,26)/t20-,21+/m0/s1
• InChIKey: KXXXATYPIORBLQ-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]acetamide
• IUPAC传统名: N-benzyl-2-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]acetamide
• 别名: N-benzyl-2-[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.617573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29803506
• LogD (pH = 7.4): 1.3402458
• Log P: 2.9027545
• 摩尔折射率: 107.5425 cm^3
• 极化性: 41.74904 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.38
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6