2-(benzyloxy)-1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 608576
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C[C@@H]([C@H](C1)N(C)C)C1CC1)C(=O)COCc1ccccc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)C(=O)COCc1ccccc1)C
• InChI: InChI=1S/C18H26N2O2/c1-19(2)17-11-20(10-16(17)15-8-9-15)18(21)13-22-12-14-6-4-3-5-7-14/h3-7,15-17H,8-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: UEPJZTNRAIRXGI-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]ethanone
• 别名: (3R*,4S*)-1-[(benzyloxy)acetyl]-4-cyclopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 19.79018
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5519562
• LogD (pH = 7.4): 0.008672681
• Log P: 1.6814471
• 摩尔折射率: 87.6748 cm^3
• 极化性: 34.39271 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.29
• LOG S: -3.36
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6