5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 383472
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: N1(C(=O)c2cnc(nc2)NC)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H27N5O/c1-23-22-24-10-18(11-25-22)21(28)27-13-15-6-7-19(27)14-26(12-15)20-8-16-4-2-3-5-17(16)9-20/h2-5,10-11,15,19-20H,6-9,12-14H2,1H3,(H,23,24,25)/t15-,19+/m0/s1
• InChIKey: CBBJEXIRHLYOKM-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-N-methylpyrimidin-2-amine
• 别名: 5-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-N-methylpyrimidin-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): -1.1810213
• LogD (pH = 7.4): 0.40356675
• Log P: 2.0292876
• 摩尔折射率: 111.9528 cm^3
• 极化性: 41.549328 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.16
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3