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

• ChemBase编号: 585772
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(c2cc(C(=O)N)ccn2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)CC)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C18H29N5O2/c1-2-21-5-7-22(8-6-21)10-15-11-23(12-16(15)13-24)17-9-14(18(19)25)3-4-20-17/h3-4,9,15-16,24H,2,5-8,10-13H2,1H3,(H2,19,25)/t15-,16-/m1/s1
• InChIKey: XCUDYHGWKYZIAA-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[(3R,4R)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyridine-4-carboxamide
• 别名: 2-[(3R*,4R*)-3-[(4-ethylpiperazin-1-yl)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.843833
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4811127
• LogD (pH = 7.4): -1.7089932
• Log P: -0.43311152
• 摩尔折射率: 100.3911 cm^3
• 极化性: 37.72382 Å^3
• 极化表面积: 85.93 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: -1.25
• LOG S: -1.98
• 极化表面积: 85.93 Å^2
• 可自由旋转的化学键: 6