4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-N-[4-(hydroxymethyl)phenyl]benzamide

• ChemBase编号: 773325
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(Nc1ccc(cc1)CO)c1ccc(CN2C[C@H]3N(CCC2)CCC3)cc1
• Canonical SMILES: OCc1ccc(cc1)NC(=O)c1ccc(cc1)CN1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C23H29N3O2/c27-17-19-6-10-21(11-7-19)24-23(28)20-8-4-18(5-9-20)15-25-12-2-14-26-13-1-3-22(26)16-25/h4-11,22,27H,1-3,12-17H2,(H,24,28)/t22-/m0/s1
• InChIKey: CPGBGPLLSUDGSN-QFIPXVFZSA-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-ylmethyl]-N-[4-(hydroxymethyl)phenyl]benzamide
• IUPAC传统名: 4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-N-[4-(hydroxymethyl)phenyl]benzamide
• 别名: 4-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylmethyl]-N-[4-(hydroxymethyl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.02257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9669509
• LogD (pH = 7.4): -0.42981082
• Log P: 2.6118214
• 摩尔折射率: 115.0768 cm^3
• 极化性: 43.566875 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 2.06
• LOG S: -3.73
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5