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

• ChemBase编号: 706009
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1(C(=O)c2cnc(nc2)NC)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H29N5O/c1-23-22-24-12-19(13-25-22)21(28)27-15-18-9-10-20(27)16-26(14-18)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,12-13,18,20H,5,8-11,14-16H2,1H3,(H,23,24,25)/t18-,20+/m0/s1
• InChIKey: JVZHNUGFAGDLLK-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-methyl-5-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrimidin-2-amine
• 别名: N-methyl-5-{[(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: 15.81454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8030465
• LogD (pH = 7.4): 0.81125486
• Log P: 2.3742008
• 摩尔折射率: 113.574 cm^3
• 极化性: 42.358368 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.65
• LOG S: -3.38
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6