(1S,5R)-1,3,3-trimethyl-N-[2-(morpholin-4-ylmethyl)phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide

• ChemBase编号: 433697
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)Nc2c(CN3CCOCC3)cccc2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)Nc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C22H33N3O2/c1-21(2)12-18-13-22(3,15-21)16-25(18)20(26)23-19-7-5-4-6-17(19)14-24-8-10-27-11-9-24/h4-7,18H,8-16H2,1-3H3,(H,23,26)/t18-,22-/m1/s1
• InChIKey: OADRQUZINDVWFD-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-N-[2-(morpholin-4-ylmethyl)phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
• IUPAC传统名: (1S,5R)-1,3,3-trimethyl-N-[2-(morpholin-4-ylmethyl)phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide
• 别名: (1S*,5R*)-1,3,3-trimethyl-N-[2-(morpholin-4-ylmethyl)phenyl]-6-azabicyclo[3.2.1]octane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.935183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4688056
• LogD (pH = 7.4): 3.2314553
• Log P: 3.258868
• 摩尔折射率: 109.5833 cm^3
• 极化性: 42.153538 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3