6-amino-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 384715
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(c1cnc(cc1)N)NCC1CN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(C1)CNC(=O)c1ccc(nc1)N
• InChI: InChI=1S/C18H22N4O2/c19-17-5-4-15(10-20-17)18(24)21-9-14-6-7-22(12-14)11-13-2-1-3-16(23)8-13/h1-5,8,10,14,23H,6-7,9,11-12H2,(H2,19,20)(H,21,24)
• InChIKey: RSGQCPBDYAPOKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: 6-amino-N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: 6-amino-N-{[1-(3-hydroxybenzyl)pyrrolidin-3-yl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 9.476961
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9017872
• LogD (pH = 7.4): 0.02161435
• Log P: 0.84710765
• 摩尔折射率: 95.0529 cm^3
• 极化性: 35.446136 Å^3
• 极化表面积: 91.48 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: 3
• Log P: 1.41
• LOG S: -2.2
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 5