(3aR,7aS)-5-methyl-2-[1-(pyridine-2-carbonyl)piperidine-4-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 615110
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)C2CCN(C(=O)c3ncccc3)CC2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)C1CCN(CC1)C(=O)c1ccccn1
• InChI: InChI=1S/C21H27N3O2/c1-15-5-6-17-13-24(14-18(17)12-15)20(25)16-7-10-23(11-8-16)21(26)19-4-2-3-9-22-19/h2-5,9,16-18H,6-8,10-14H2,1H3/t17-,18+/m1/s1
• InChIKey: MMIOURJFAUIZFS-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-5-methyl-2-[1-(pyridine-2-carbonyl)piperidine-4-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-5-methyl-2-[1-(pyridine-2-carbonyl)piperidine-4-carbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-5-methyl-2-{[1-(2-pyridinylcarbonyl)-4-piperidinyl]carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5955136
• LogD (pH = 7.4): 1.5955303
• Log P: 1.5955305
• 摩尔折射率: 101.681 cm^3
• 极化性: 38.673737 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.36
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2