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

• ChemBase编号: 830564
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2cnc(cc2)N)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C21H26N4O2/c1-27-19-7-3-15(4-8-19)11-24-12-16-2-6-18(14-24)25(13-16)21(26)17-5-9-20(22)23-10-17/h3-5,7-10,16,18H,2,6,11-14H2,1H3,(H2,22,23)/t16-,18+/m0/s1
• InChIKey: CSRRDIMKWSAWQH-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7626378
• LogD (pH = 7.4): 1.1170281
• Log P: 1.803105
• 摩尔折射率: 106.7341 cm^3
• 极化性: 40.312492 Å^3
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.4
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 4