1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 780229
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: N1(C[C@@H]([C@H](C1)CCC)N(C)C)C(=O)CCc1ncccc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)C(=O)CCc1ccccn1
• InChI: InChI=1S/C17H27N3O/c1-4-7-14-12-20(13-16(14)19(2)3)17(21)10-9-15-8-5-6-11-18-15/h5-6,8,11,14,16H,4,7,9-10,12-13H2,1-3H3/t14-,16-/m0/s1
• InChIKey: ZXGCSRYMMRZMFZ-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• 别名: (3R*,4S*)-N,N-dimethyl-4-propyl-1-[3-(2-pyridinyl)propanoyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5852768
• LogD (pH = 7.4): 0.02817429
• Log P: 1.6875231
• 摩尔折射率: 85.2056 cm^3
• 极化性: 33.537743 Å^3
• 极化表面积: 36.44 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: 1.66
• LOG S: -1.43
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6