(1R,5R)-6-methyl-3-[1-(2-methylbenzoyl)piperidine-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 635521
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)C2CCN(C(=O)c3c(C)cccc3)CC2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCN(CC1)C(=O)c1ccccc1C
• InChI: InChI=1S/C22H31N3O2/c1-16-5-3-4-6-20(16)22(27)24-11-9-18(10-12-24)21(26)25-14-17-7-8-19(15-25)23(2)13-17/h3-6,17-19H,7-15H2,1-2H3/t17-,19-/m1/s1
• InChIKey: GXGOPPZCJOOJAE-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-methyl-3-[1-(2-methylbenzoyl)piperidine-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-methyl-3-[1-(2-methylbenzoyl)piperidine-4-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-methyl-3-{[1-(2-methylbenzoyl)-4-piperidinyl]carbonyl}-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): -0.89486015
• LogD (pH = 7.4): 0.8676894
• Log P: 1.9153855
• 摩尔折射率: 107.84 cm^3
• 极化性: 41.255157 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.25
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2