2-{[(3R,4S)-1-(1-acetylpiperidin-4-yl)-4-propylpyrrolidin-3-yl]amino}pyridine-3-carbonitrile

• ChemBase编号: 498655
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: N1(C[C@H](Nc2c(C#N)cccn2)[C@H](C1)CCC)C1CCN(C(=O)C)CC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1ncccc1C#N)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H29N5O/c1-3-5-17-13-25(18-7-10-24(11-8-18)15(2)26)14-19(17)23-20-16(12-21)6-4-9-22-20/h4,6,9,17-19H,3,5,7-8,10-11,13-14H2,1-2H3,(H,22,23)/t17-,19-/m0/s1
• InChIKey: UYSLSLWCLANLNS-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4S)-1-(1-acetylpiperidin-4-yl)-4-propylpyrrolidin-3-yl]amino}pyridine-3-carbonitrile
• IUPAC传统名: 2-{[(3R,4S)-1-(1-acetylpiperidin-4-yl)-4-propylpyrrolidin-3-yl]amino}pyridine-3-carbonitrile
• 别名: 2-{[(3R*,4S*)-1-(1-acetyl-4-piperidinyl)-4-propyl-3-pyrrolidinyl]amino}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.892742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9882863
• LogD (pH = 7.4): -0.45400998
• Log P: 1.267913
• 摩尔折射率: 104.0564 cm^3
• 极化性: 39.462303 Å^3
• 极化表面积: 72.26 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.34
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 5