(1R,5R)-N-(3-methoxyphenyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 449884
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(C(=O)Nc2cc(OC)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C18H27N3O2/c1-3-9-20-11-14-7-8-16(20)13-21(12-14)18(22)19-15-5-4-6-17(10-15)23-2/h4-6,10,14,16H,3,7-9,11-13H2,1-2H3,(H,19,22)/t14-,16-/m1/s1
• InChIKey: PRKHMJBWRUMFRL-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N-(3-methoxyphenyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N-(3-methoxyphenyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N-(3-methoxyphenyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.996095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.75697094
• LogD (pH = 7.4): 0.81722635
• Log P: 2.4636276
• 摩尔折射率: 92.9984 cm^3
• 极化性: 35.5025 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.14
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4