1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 468774
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(cc2)OC)(CC1)C(=O)N
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C20H27N3O3/c1-26-17-6-3-14(4-7-17)10-22-11-15-2-5-16(13-22)23(12-15)19(25)20(8-9-20)18(21)24/h3-4,6-7,15-16H,2,5,8-13H2,1H3,(H2,21,24)/t15-,16+/m0/s1
• InChIKey: RNYCGFYJXYDEMS-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.985217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5767418
• LogD (pH = 7.4): 0.19603942
• Log P: 1.1216319
• 摩尔折射率: 98.6462 cm^3
• 极化性: 38.54757 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.11
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5