N-(pyridin-3-yl)-3-[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanamide

• ChemBase编号: 753771
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: N1(c2ncccn2)C[C@@H]2N(C[C@H](C1)CC2)CCC(=O)Nc1cnccc1
• Canonical SMILES: O=C(Nc1cccnc1)CCN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C19H24N6O/c26-18(23-16-3-1-7-20-11-16)6-10-24-12-15-4-5-17(24)14-25(13-15)19-21-8-2-9-22-19/h1-3,7-9,11,15,17H,4-6,10,12-14H2,(H,23,26)/t15-,17-/m1/s1
• InChIKey: QFAIZIXEZWXSQH-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-yl)-3-[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanamide
• IUPAC传统名: N-(pyridin-3-yl)-3-[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanamide
• 别名: N-3-pyridinyl-3-[(1R*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.672949
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7902786
• LogD (pH = 7.4): -0.043642633
• Log P: 1.1853966
• 摩尔折射率: 101.8728 cm^3
• 极化性: 38.060024 Å^3
• 极化表面积: 74.25 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.58
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5