(1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 533986
• 分子式: C19H25N3S
• 平均质量: 327.4869
• 单一同位素质量: 327.17691882
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)Cc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C19H25N3S/c1-15-5-8-19(23-15)14-22-11-16-6-7-18(22)13-21(10-16)12-17-4-2-3-9-20-17/h2-5,8-9,16,18H,6-7,10-14H2,1H3/t16-,18+/m0/s1
• InChIKey: BIYJKHXGUZDYAB-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-methyl-2-thienyl)methyl]-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 摩尔折射率: 96.3519 cm^3
• 极化性: 37.60987 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13005103
• LogD (pH = 7.4): 1.605228
• Log P: 3.478863

Provided by Chembridge

• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -1.17