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

• ChemBase编号: 485026
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: N1(C(=O)N2CCN(CC2)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C19H29N5O/c1-21-8-10-23(11-9-21)19(25)24-13-16-5-6-18(24)15-22(12-16)14-17-4-2-3-7-20-17/h2-4,7,16,18H,5-6,8-15H2,1H3/t16-,18+/m0/s1
• InChIKey: AEVIIWSXKQOPDO-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-methylpiperazine-1-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-methylpiperazine-1-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-methyl-1-piperazinyl)carbonyl]-3-(2-pyridinylmethyl)-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): -2.7811403
• LogD (pH = 7.4): 0.030756587
• Log P: 0.3834683
• 摩尔折射率: 98.5845 cm^3
• 极化性: 38.41953 Å^3
• 极化表面积: 42.92 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: 0.77
• LOG S: -1.06
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 2