4-{[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 325856
• 分子式: C17H26N4
• 平均质量: 286.41514
• 单一同位素质量: 286.21574685
• SMILES: [C@H]1([C@H](CN(C1)Cc1cn(c(c1)C#N)CC)N(C)C)C1CC1
• Canonical SMILES: CCn1cc(cc1C#N)CN1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C17H26N4/c1-4-21-10-13(7-15(21)8-18)9-20-11-16(14-5-6-14)17(12-20)19(2)3/h7,10,14,16-17H,4-6,9,11-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: PQBKJMYIDRYZPO-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]methyl}-1-ethylpyrrole-2-carbonitrile
• 别名: 4-{[(3S*,4R*)-3-cyclopropyl-4-(dimethylamino)-1-pyrrolidinyl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6559747
• LogD (pH = 7.4): -0.33398715
• Log P: 2.0651398
• 摩尔折射率: 86.9534 cm^3
• 极化性: 33.490604 Å^3
• 极化表面积: 35.2 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: 3
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.73
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 5