(1S,5R)-3-[(4-methoxyphenyl)methyl]-N-(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 368566
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)NC(C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)NC(C)C
• InChI: InChI=1S/C19H29N3O2/c1-14(2)20-19(23)22-12-16-4-7-17(22)13-21(11-16)10-15-5-8-18(24-3)9-6-15/h5-6,8-9,14,16-17H,4,7,10-13H2,1-3H3,(H,20,23)/t16-,17+/m0/s1
• InChIKey: GAKUBRLYQMWKNH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-N-(propan-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-isopropyl-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-isopropyl-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.364617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6957938
• LogD (pH = 7.4): 1.0726398
• Log P: 2.064585
• 摩尔折射率: 95.9474 cm^3
• 极化性: 37.35359 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.98
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4