(1S,5R)-6-(cyclopropylmethyl)-3-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 318832
• 分子式: C20H27N3
• 平均质量: 309.44848
• 单一同位素质量: 309.22049788
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cc2c([nH]cc2)cc1)CC1CC1
• Canonical SMILES: c1cc2c([nH]1)ccc(c2)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H27N3/c1-2-15(1)12-23-13-17-3-5-19(23)14-22(11-17)10-16-4-6-20-18(9-16)7-8-21-20/h4,6-9,15,17,19,21H,1-3,5,10-14H2/t17-,19+/m0/s1
• InChIKey: BTTHHXPLCUOMCM-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(1H-indol-5-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.408474
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.47016108
• LogD (pH = 7.4): 1.6386133
• Log P: 3.2111876
• 摩尔折射率: 95.5007 cm^3
• 极化性: 38.5908 Å^3
• 极化表面积: 22.27 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: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -2.93
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 4