N,N-dimethyl-5-{[(1S,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}pyridin-2-amine

• ChemBase编号: 430472
• 分子式: C20H32N4
• 平均质量: 328.49488
• 单一同位素质量: 328.26269704
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnc(N(C)C)cc1)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C20H32N4/c1-16(2)9-10-24-14-18-5-7-19(24)15-23(13-18)12-17-6-8-20(21-11-17)22(3)4/h6,8-9,11,18-19H,5,7,10,12-15H2,1-4H3/t18-,19+/m0/s1
• InChIKey: MPIXKCWJQCEIOT-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31018418
• LogD (pH = 7.4): 1.9683958
• Log P: 3.1779234
• 摩尔折射率: 104.1756 cm^3
• 极化性: 39.578873 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.24
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5