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

• ChemBase编号: 609522
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1([C@H]2CN(Cc3oc(cc3)C)C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Cc1ccc(o1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C19H25N3O/c1-15-5-8-19(23-15)14-21-10-16-6-7-18(13-21)22(11-16)12-17-4-2-3-9-20-17/h2-5,8-9,16,18H,6-7,10-14H2,1H3/t16-,18+/m0/s1
• InChIKey: IRGXUMLFDDNKPC-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-methylfuran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-methylfuran-2-yl)methyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(5-methyl-2-furyl)methyl]-6-(2-pyridinylmethyl)-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): -0.99085516
• LogD (pH = 7.4): 0.6682056
• Log P: 2.1799288
• 摩尔折射率: 91.9463 cm^3
• 极化性: 35.82505 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -0.61
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4