2-methyl-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 585608
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)C(N2CCCC2)(C)C)[C@H]2CN(C(=O)c3cnccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)C(N1CCCC1)(C)C
• InChI: InChI=1S/C21H30N4O2/c1-21(2,24-10-3-4-11-24)20(27)25-14-16-7-8-18(25)15-23(13-16)19(26)17-6-5-9-22-12-17/h5-6,9,12,16,18H,3-4,7-8,10-11,13-15H2,1-2H3/t16-,18+/m0/s1
• InChIKey: AJZWIIWAALRSNN-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyrrolidin-1-yl)propan-1-one
• 别名: (1S*,5R*)-6-[2-methyl-2-(1-pyrrolidinyl)propanoyl]-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8374918
• LogD (pH = 7.4): -0.07288784
• Log P: 0.99649197
• 摩尔折射率: 105.0928 cm^3
• 极化性: 40.43975 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.54
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3