4-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 696365
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1(c2cc(C(=O)NCc3cnccc3)ncc2)[C@@H]2CN(CC[C@H]1CC2)C
• Canonical SMILES: CN1CC[C@@H]2N([C@H](C1)CC2)c1ccnc(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C20H25N5O/c1-24-10-7-16-4-5-18(14-24)25(16)17-6-9-22-19(11-17)20(26)23-13-15-3-2-8-21-12-15/h2-3,6,8-9,11-12,16,18H,4-5,7,10,13-14H2,1H3,(H,23,26)/t16-,18+/m1/s1
• InChIKey: AGLFVFGVHYYAAP-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-[(1S,6R)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-9-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• 别名: 4-[(1S*,6R*)-3-methyl-3,9-diazabicyclo[4.2.1]non-9-yl]-N-(3-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.483084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9751927
• LogD (pH = 7.4): -0.24583569
• Log P: 1.2629956
• 摩尔折射率: 102.1854 cm^3
• 极化性: 38.7375 Å^3
• 极化表面积: 61.36 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: -0.63
• LOG S: -1.24
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4