5-{4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]phenoxymethyl}furan-2-carboxylic acid

• ChemBase编号: 748023
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(oc(cc1)COc1ccc(CN2C[C@H]3N(CCC2)CCC3)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)COc1ccc(cc1)CN1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C21H26N2O4/c24-21(25)20-9-8-19(27-20)15-26-18-6-4-16(5-7-18)13-22-10-2-12-23-11-1-3-17(23)14-22/h4-9,17H,1-3,10-15H2,(H,24,25)/t17-/m0/s1
• InChIKey: ILLSMHJNTVSAMM-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]phenoxymethyl}furan-2-carboxylic acid
• IUPAC传统名: 5-{4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]phenoxymethyl}furan-2-carboxylic acid
• 别名: 5-({4-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylmethyl]phenoxy}methyl)-2-furoic acid

理论计算性质

JChem

• Acid pKa: 3.1044824
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32800773
• LogD (pH = 7.4): -0.24036148
• Log P: -0.23999229
• 摩尔折射率: 103.3278 cm^3
• 极化性: 39.80515 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.85
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 6