1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(1H-indol-1-yl)ethan-1-one

• ChemBase编号: 756142
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1(C(=O)Cn2ccc3c2cccc3)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cn1ccc2c1cccc2
• InChI: InChI=1S/C19H27N3O/c1-4-7-16-12-22(13-18(16)20(2)3)19(23)14-21-11-10-15-8-5-6-9-17(15)21/h5-6,8-11,16,18H,4,7,12-14H2,1-3H3/t16-,18-/m1/s1
• InChIKey: KRILFDZQVMGKAC-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(1H-indol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-2-(indol-1-yl)ethanone
• 别名: (3S*,4R*)-1-(1H-indol-1-ylacetyl)-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.47723705
• LogD (pH = 7.4): 1.0906906
• Log P: 2.749384
• 摩尔折射率: 93.9455 cm^3
• 极化性: 37.839355 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.2
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 5