1-(piperazin-1-yl)-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 743381
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: N1(CC(=O)N2CCNCC2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1CCNCC1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C19H29N5O/c25-19(23-9-7-20-8-10-23)15-24-12-16-4-5-18(24)14-22(11-16)13-17-3-1-2-6-21-17/h1-3,6,16,18,20H,4-5,7-15H2/t16-,18+/m0/s1
• InChIKey: LZAOQGIIKFBXTG-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperazin-1-yl)-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 1-(piperazin-1-yl)-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[2-oxo-2-(1-piperazinyl)ethyl]-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0594416
• LogD (pH = 7.4): -1.5549922
• Log P: -0.22188775
• 摩尔折射率: 98.2487 cm^3
• 极化性: 38.81138 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.09
• LOG S: -1.64
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 4