(1R,5R)-6-(cyclobutylmethyl)-3-(1-methyl-1H-indole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 492876
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)cn(c2c1cccc2)C
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H29N3O/c1-23-15-20(19-7-2-3-8-21(19)23)22(26)25-13-17-9-10-18(14-25)24(12-17)11-16-5-4-6-16/h2-3,7-8,15-18H,4-6,9-14H2,1H3/t17-,18-/m1/s1
• InChIKey: FHGBIPXAJJBSPN-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(1-methyl-1H-indole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(1-methylindole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(1-methyl-1H-indol-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.12963818
• LogD (pH = 7.4): 1.210008
• Log P: 3.236028
• 摩尔折射率: 105.3275 cm^3
• 极化性: 41.60145 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.26
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3