2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase编号: 762495
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1(c2cc(C(=O)NC(C)C)ccn2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)c1nccc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C20H33N5O2/c1-15(2)22-20(27)16-4-5-21-19(10-16)25-12-17(18(13-25)14-26)11-24-8-6-23(3)7-9-24/h4-5,10,15,17-18,26H,6-9,11-14H2,1-3H3,(H,22,27)/t17-,18-/m1/s1
• InChIKey: STVGKYJYSSOGTN-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC传统名: 2-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-N-isopropylpyridine-4-carboxamide
• 别名: 2-{(3R*,4R*)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl}-N-isopropylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.378264
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.731793
• LogD (pH = 7.4): -0.9397339
• Log P: 0.20713957
• 摩尔折射率: 109.7066 cm^3
• 极化性: 41.40208 Å^3
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.94
• LOG S: -0.74
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 6