(1R,5R)-6-(cyclopropylmethyl)-3-(2-ethylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 608633
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: N1(C(=O)c2cnc(nc2)CC)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C18H26N4O/c1-2-17-19-7-15(8-20-17)18(23)22-11-14-5-6-16(12-22)21(10-14)9-13-3-4-13/h7-8,13-14,16H,2-6,9-12H2,1H3/t14-,16-/m1/s1
• InChIKey: LPKRVXNZIJIJLU-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(2-ethylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(2-ethylpyrimidine-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(2-ethyl-5-pyrimidinyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5677392
• LogD (pH = 7.4): 0.14179529
• Log P: 1.6009483
• 摩尔折射率: 90.6589 cm^3
• 极化性: 34.579815 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.22
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4