1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 429900
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C1(C(=O)N2[C@H]3CN(C(=O)c4ccncc4)C[C@@H](C2)CC3)(CC1)C(=O)N
• Canonical SMILES: O=C(c1ccncc1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C18H22N4O3/c19-16(24)18(5-6-18)17(25)22-10-12-1-2-14(22)11-21(9-12)15(23)13-3-7-20-8-4-13/h3-4,7-8,12,14H,1-2,5-6,9-11H2,(H2,19,24)/t12-,14+/m0/s1
• InChIKey: XVQRMDLIFHUHAN-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[(1S*,5R*)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.580626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58462346
• LogD (pH = 7.4): -0.58180964
• Log P: -0.5817736
• 摩尔折射率: 90.3552 cm^3
• 极化性: 34.651848 Å^3
• 极化表面积: 96.6 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: 4
• 质子供体: 1
• Log P: -2.19
• LOG S: -1.14
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 3