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

• ChemBase编号: 752391
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: [C@H]1([C@H](CN(C1)CC(=O)NCc1ccccc1)N(C)C)C1CC1
• Canonical SMILES: O=C(CN1C[C@@H]([C@H](C1)C1CC1)N(C)C)NCc1ccccc1
• InChI: InChI=1S/C18H27N3O/c1-20(2)17-12-21(11-16(17)15-8-9-15)13-18(22)19-10-14-6-4-3-5-7-14/h3-7,15-17H,8-13H2,1-2H3,(H,19,22)/t16-,17+/m1/s1
• InChIKey: VHSQCLLWYYHREV-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.725884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9269941
• LogD (pH = 7.4): -0.5309478
• Log P: 1.5233911
• 摩尔折射率: 89.7537 cm^3
• 极化性: 35.24041 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: 1.91
• LOG S: -3.03
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6