(1R,5R)-6-(cyclobutylmethyl)-3-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 317362
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(C(=O)c2n(ccc2)C(C)C)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: CC(n1cccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1)C
• InChI: InChI=1S/C20H31N3O/c1-15(2)23-10-4-7-19(23)20(24)22-13-17-8-9-18(14-22)21(12-17)11-16-5-3-6-16/h4,7,10,15-18H,3,5-6,8-9,11-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: OAIOPSROQLPSLA-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(1-isopropylpyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(1-isopropyl-1H-pyrrol-2-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): -0.40237865
• LogD (pH = 7.4): 1.0485476
• Log P: 2.9105341
• 摩尔折射率: 98.0447 cm^3
• 极化性: 37.756012 Å^3
• 极化表面积: 28.48 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: 0
• Log P: 2.11
• LOG S: -3.4
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4