1-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 656521
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: N1(C(=O)CCN2CCN(c3cc(ccc3)C)CC2)C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(=O)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C21H32N4O/c1-17-4-2-6-19(14-17)24-12-10-23(11-13-24)9-7-21(26)25-15-18-5-3-8-22-20(18)16-25/h2,4,6,14,18,20,22H,3,5,7-13,15-16H2,1H3/t18-,20+/m0/s1
• InChIKey: FZKSPLLZROOMLQ-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 1-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• 别名: (4aS*,7aS*)-6-{3-[4-(3-methylphenyl)-1-piperazinyl]propanoyl}octahydro-1H-pyrrolo[3,4-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.932638
• LogD (pH = 7.4): -1.1361985
• Log P: 1.831394
• 摩尔折射率: 106.5543 cm^3
• 极化性: 41.096104 Å^3
• 极化表面积: 38.82 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.84
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 4