(1S,5R)-6-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 841716
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)c2n(C3CC3)ccc2)[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccn1C1CC1
• InChI: InChI=1S/C21H24N4O2/c26-20(16-7-9-22-10-8-16)23-12-15-3-4-18(14-23)25(13-15)21(27)19-2-1-11-24(19)17-5-6-17/h1-2,7-11,15,17-18H,3-6,12-14H2/t15-,18+/m0/s1
• InChIKey: UGTZSQVPWNCCIN-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-cyclopropylpyrrole-2-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2381161
• LogD (pH = 7.4): 1.2409301
• Log P: 1.2409662
• 摩尔折射率: 102.3303 cm^3
• 极化性: 38.5635 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: -1.13
• LOG S: -2.2
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3