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

• ChemBase编号: 766291
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: N1(C(=O)Cc2cscc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)Cc1ccsc1
• InChI: InChI=1S/C19H23N3OS/c23-19(9-15-6-8-24-14-15)22-11-16-4-5-18(22)13-21(10-16)12-17-3-1-2-7-20-17/h1-3,6-8,14,16,18H,4-5,9-13H2/t16-,18+/m0/s1
• InChIKey: MGFLUYCEKPUBJJ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(thiophen-3-yl)ethanone
• 别名: (1S*,5R*)-3-(pyridin-2-ylmethyl)-6-(3-thienylacetyl)-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): 0.1952063
• LogD (pH = 7.4): 1.7625722
• Log P: 2.037324
• 摩尔折射率: 95.892 cm^3
• 极化性: 37.36037 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -1.94
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4