(1S,5R)-3-(4-methylpiperazine-1-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 319666
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(=O)N2CCN(CC2)C)C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C19H27N5O2/c1-21-8-10-22(11-9-21)19(26)23-12-15-5-6-17(14-23)24(18(15)25)13-16-4-2-3-7-20-16/h2-4,7,15,17H,5-6,8-14H2,1H3/t15-,17+/m0/s1
• InChIKey: XVVRRRXCZPUORF-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(4-methylpiperazine-1-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(4-methylpiperazine-1-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(4-methyl-1-piperazinyl)carbonyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7052469
• LogD (pH = 7.4): -0.39507446
• Log P: -0.2760677
• 摩尔折射率: 98.2577 cm^3
• 极化性: 38.117115 Å^3
• 极化表面积: 59.99 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: 4
• 质子供体: 0
• Log P: 0.01
• LOG S: -1.82
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 2