4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[2-(piperidin-1-yl)ethyl]pyridine-2-carboxamide

• ChemBase编号: 660044
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: N1(c2cc(C(=O)NCCN3CCCCC3)ncc2)C[C@H]2N(CCC1)CCC2
• Canonical SMILES: O=C(c1nccc(c1)N1CCCN2[C@H](C1)CCC2)NCCN1CCCCC1
• InChI: InChI=1S/C21H33N5O/c27-21(23-9-15-24-10-2-1-3-11-24)20-16-18(7-8-22-20)26-14-5-13-25-12-4-6-19(25)17-26/h7-8,16,19H,1-6,9-15,17H2,(H,23,27)/t19-/m0/s1
• InChIKey: APEFWKZZDJBGCN-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[2-(piperidin-1-yl)ethyl]pyridine-2-carboxamide
• IUPAC传统名: 4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-N-[2-(piperidin-1-yl)ethyl]pyridine-2-carboxamide
• 别名: 4-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl]-N-[2-(1-piperidinyl)ethyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.56786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4401336
• LogD (pH = 7.4): -1.8160167
• Log P: 1.5654384
• 摩尔折射率: 110.2206 cm^3
• 极化性: 41.89323 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -3.09
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5