1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 760746
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(C(=O)CCc2cnccc2)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCc1cccnc1)C
• InChI: InChI=1S/C20H29N3O/c1-16(2)9-11-22-13-18-5-7-19(22)15-23(14-18)20(24)8-6-17-4-3-10-21-12-17/h3-4,9-10,12,18-19H,5-8,11,13-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: CMZSZYOBROAPBG-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: (1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[3-(3-pyridinyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.72408277
• LogD (pH = 7.4): 1.1148285
• Log P: 2.2567518
• 摩尔折射率: 98.415 cm^3
• 极化性: 38.09793 Å^3
• 极化表面积: 36.44 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: 2.98
• LOG S: -2.83
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5