4-methyl-6-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine

• ChemBase编号: 508214
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1(C(=O)c2nc(nc(c2)C)N)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H29N5O/c1-16-12-20(25-22(23)24-16)21(28)27-14-18-9-10-19(27)15-26(13-18)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,12,18-19H,5,8-11,13-15H2,1H3,(H2,23,24,25)/t18-,19+/m0/s1
• InChIKey: WQXHOHFIGZKWGM-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine
• 别名: 4-methyl-6-{[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.17671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.59818816
• LogD (pH = 7.4): 1.0084722
• Log P: 2.5897171
• 摩尔折射率: 112.3001 cm^3
• 极化性: 42.28507 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.36
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5