(1S,5R)-6-(2-cyclopropylpyrimidine-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 826176
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C24H30N4O/c29-24(21-13-25-23(26-14-21)20-9-10-20)28-16-19-8-11-22(28)17-27(15-19)12-4-7-18-5-2-1-3-6-18/h1-3,5-6,13-14,19-20,22H,4,7-12,15-17H2/t19-,22+/m0/s1
• InChIKey: OXTMQMPAEMGQAV-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-cyclopropylpyrimidine-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-cyclopropylpyrimidine-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-cyclopropylpyrimidin-5-yl)carbonyl]-3-(3-phenylpropyl)-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): 0.11878466
• LogD (pH = 7.4): 1.8053634
• Log P: 3.334096
• 摩尔折射率: 115.4578 cm^3
• 极化性: 44.098812 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -4.0
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6