N-cyclopropyl-2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 659455
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)CC(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC(=O)NC1CC1
• InChI: InChI=1S/C20H29N3O2/c1-25-19-8-3-15(4-9-19)10-22-11-16-2-7-18(13-22)23(12-16)14-20(24)21-17-5-6-17/h3-4,8-9,16-18H,2,5-7,10-14H2,1H3,(H,21,24)/t16-,18+/m0/s1
• InChIKey: DXFURSZCECANAJ-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 98.9501 cm^3
• 极化性: 38.858562 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.500879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5793853
• LogD (pH = 7.4): 0.13613935
• Log P: 1.5344584

Provided by Chembridge

• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.34