1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 775102
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: N1(C(=O)CCc2ccncc2)C[C@H](CC1)N(C)C
• Canonical SMILES: CN([C@H]1CCN(C1)C(=O)CCc1ccncc1)C
• InChI: InChI=1S/C14H21N3O/c1-16(2)13-7-10-17(11-13)14(18)4-3-12-5-8-15-9-6-12/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3/t13-/m0/s1
• InChIKey: HYQLTCHCMYHJES-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: (3S)-N,N-dimethyl-1-(3-pyridin-4-ylpropanoyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7679253
• LogD (pH = 7.4): -0.98294574
• Log P: 0.44514626
• 摩尔折射率: 72.011 cm^3
• 极化性: 28.00705 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 0.11
• LOG S: -1.11
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4