N-methyl-4-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine

• ChemBase编号: 489896
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)c2cc(ncc2)NC)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-24-22-14-20(11-12-25-22)23(28)27-16-19-9-10-21(27)17-26(15-19)13-5-8-18-6-3-2-4-7-18/h2-4,6-7,11-12,14,19,21H,5,8-10,13,15-17H2,1H3,(H,24,25)/t19-,21+/m0/s1
• InChIKey: CCKATUQHPVCBLS-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• IUPAC传统名: N-methyl-4-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• 别名: N-methyl-4-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20491566
• LogD (pH = 7.4): 1.5056962
• Log P: 2.9957101
• 摩尔折射率: 115.1203 cm^3
• 极化性: 43.253445 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.59
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6