5-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 794932
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1oc(C(=O)NC)cc1
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(o1)C(=O)NC
• InChI: InChI=1S/C22H29N3O3/c1-23-22(26)21-10-9-20(28-21)15-25-13-17-3-6-18(25)14-24(12-17)11-16-4-7-19(27-2)8-5-16/h4-5,7-10,17-18H,3,6,11-15H2,1-2H3,(H,23,26)/t17-,18+/m0/s1
• InChIKey: DZPUQLIWFIVCIM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-methylfuran-2-carboxamide
• 别名: 5-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.806972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1783328
• LogD (pH = 7.4): 0.9188626
• Log P: 1.9532143
• 摩尔折射率: 109.7915 cm^3
• 极化性: 42.148773 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.17
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6