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

• ChemBase编号: 652150
• 分子式: C15H28N2O
• 平均质量: 252.39562
• 单一同位素质量: 252.22016353
• SMILES: N1(C(=O)CC2CCC2)C[C@@H]([C@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N(C)C)C(=O)CC1CCC1)C
• InChI: InChI=1S/C15H28N2O/c1-11(2)13-9-17(10-14(13)16(3)4)15(18)8-12-6-5-7-12/h11-14H,5-10H2,1-4H3/t13-,14+/m1/s1
• InChIKey: MGFZCTMMJTVFDP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-1-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-cyclobutyl-1-[(3R,4S)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]ethanone
• 别名: (3R*,4S*)-1-(cyclobutylacetyl)-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.2260269
• LogD (pH = 7.4): 0.33415112
• Log P: 2.007788
• 摩尔折射率: 74.9863 cm^3
• 极化性: 29.63688 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.93
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4