N,N-dimethyl-5-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine

• ChemBase编号: 391134
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cnc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C21H27N5O/c1-24(2)20-6-4-16(11-23-20)12-25-13-17-3-5-19(25)15-26(14-17)21(27)18-7-9-22-10-8-18/h4,6-11,17,19H,3,5,12-15H2,1-2H3/t17-,19-/m1/s1
• InChIKey: FATJIZIAUCLFCO-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5062547
• LogD (pH = 7.4): 1.2143425
• Log P: 1.6800736
• 摩尔折射率: 107.8422 cm^3
• 极化性: 40.578075 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 0.56
• LOG S: -2.34
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4