5-{[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 487924
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(Cc3oc(C(=O)NC)cc3)C[C@H](C1)CC2
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H29N3O2/c1-24-23(27)22-9-8-21(28-22)15-26-13-16-6-7-19(26)14-25(12-16)20-10-17-4-2-3-5-18(17)11-20/h2-5,8-9,16,19-20H,6-7,10-15H2,1H3,(H,24,27)/t16-,19+/m0/s1
• InChIKey: ZLXVINPIIYVZGL-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.80701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9792871
• LogD (pH = 7.4): 0.16548705
• Log P: 2.4992023
• 摩尔折射率: 111.0631 cm^3
• 极化性: 42.431793 Å^3
• 极化表面积: 48.72 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: 1
• Log P: 2.26
• LOG S: -3.9
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 4