5-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 428695
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)c2n(cc(c2)C#N)C)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1)C
• InChI: InChI=1S/C18H26N4O2/c1-20-9-14(8-19)7-17(20)18(24)22-11-15(16(12-22)13-23)10-21-5-3-2-4-6-21/h7,9,15-16,23H,2-6,10-13H2,1H3/t15-,16-/m1/s1
• InChIKey: CEPREYFZJAYWDV-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
• 别名: 5-{[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-1-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0818393
• LogD (pH = 7.4): -1.6771199
• Log P: 0.25550774
• 摩尔折射率: 94.1972 cm^3
• 极化性: 35.424232 Å^3
• 极化表面积: 72.5 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: 4
• 质子供体: 1
• Log P: -1.1
• LOG S: -2.24
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 4