6-[(1S,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2,3,4-tetrahydroquinoline

• ChemBase编号: 677860
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: N1(C(=O)c2cc3c(NCCC3)cc2)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)c1ccc2c(c1)CCCN2
• InChI: InChI=1S/C21H25N5O/c27-20(17-5-7-19-16(11-17)3-1-8-22-19)26-13-15-4-6-18(26)14-25(12-15)21-23-9-2-10-24-21/h2,5,7,9-11,15,18,22H,1,3-4,6,8,12-14H2/t15-,18+/m0/s1
• InChIKey: BPKUEZBNPDHNFZ-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2799172
• LogD (pH = 7.4): 2.2919207
• Log P: 2.2920752
• 摩尔折射率: 108.0145 cm^3
• 极化性: 39.396824 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.89
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2