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

• ChemBase编号: 729494
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: c1(cn(c(c1)C#N)C)CN1C[C@@H]([C@H](C1)N(C)C)C(C)C
• Canonical SMILES: N#Cc1cc(cn1C)CN1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C16H26N4/c1-12(2)15-10-20(11-16(15)18(3)4)9-13-6-14(7-17)19(5)8-13/h6,8,12,15-16H,9-11H2,1-5H3/t15-,16+/m1/s1
• InChIKey: GBWRJXWYWDYNPT-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[(3R,4S)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]methyl}-1-methylpyrrole-2-carbonitrile
• 别名: 4-{[(3R*,4S*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]methyl}-1-methyl-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): -1.6089547
• LogD (pH = 7.4): -0.2610785
• Log P: 2.1720579
• 摩尔折射率: 84.007 cm^3
• 极化性: 32.38095 Å^3
• 极化表面积: 35.2 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: 1.37
• LOG S: -1.63
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 4