(1R,5S,6R)-N,N-diethyl-6-{[ethyl(oxan-4-ylmethyl)amino]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxamide

• ChemBase编号: 625825
• 分子式: C19H35N3O2
• 平均质量: 337.5001
• 单一同位素质量: 337.27292738
• SMILES: [C@@H]12[C@@H]([C@H]1CN(CC1CCOCC1)CC)CN(C(=O)N(CC)CC)C2
• Canonical SMILES: CCN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)N(CC)CC)CC1CCOCC1
• InChI: InChI=1S/C19H35N3O2/c1-4-20(11-15-7-9-24-10-8-15)12-16-17-13-22(14-18(16)17)19(23)21(5-2)6-3/h15-18H,4-14H2,1-3H3/t16-,17-,18+
• InChIKey: HDOUJUZZRSPADE-NNZMDNLPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-N,N-diethyl-6-{[ethyl(oxan-4-ylmethyl)amino]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxamide
• IUPAC传统名: (1R,5S,6R)-N,N-diethyl-6-{[ethyl(oxan-4-ylmethyl)amino]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxamide
• 别名: (1R*,5S*,6r)-N,N-diethyl-6-{[ethyl(tetrahydro-2H-pyran-4-ylmethyl)amino]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6046185
• LogD (pH = 7.4): -2.1823618
• Log P: 0.8875704
• 摩尔折射率: 98.4768 cm^3
• 极化性: 38.100048 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.47
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7