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

• ChemBase编号: 451382
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(c(C(=O)N2CCCCC2)nccn1)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1C(=O)N1CCCCC1
• InChI: InChI=1S/C19H27N5O2/c1-22-11-14-5-6-15(22)13-24(12-14)19(26)17-16(20-7-8-21-17)18(25)23-9-3-2-4-10-23/h7-8,14-15H,2-6,9-13H2,1H3/t14-,15-/m1/s1
• InChIKey: JNZPAYIICVGJAV-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-methyl-3-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-methyl-3-[3-(piperidine-1-carbonyl)pyrazine-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-methyl-3-{[3-(1-piperidinylcarbonyl)-2-pyrazinyl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• Log P: -0.81
• LOG S: -2.42
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 98.7573 cm^3
• 极化性: 37.528732 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2690544
• LogD (pH = 7.4): -0.50796694
• Log P: 0.17315833