1-cyclopentyl-3-(3-fluorophenyl)-3-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-oxoethyl]pyrrolidine-2,5-dione

• ChemBase编号: 325494
• 分子式: C28H31FN2O5
• 平均质量: 494.5545432
• 单一同位素质量: 494.22170032
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1Cc2c(OCCC1)c(OC)ccc2)c1cc(F)ccc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1cccc(c1)F
• InChI: InChI=1S/C28H31FN2O5/c1-35-23-12-4-7-19-18-30(13-6-14-36-26(19)23)24(32)16-28(20-8-5-9-21(29)15-20)17-25(33)31(27(28)34)22-10-2-3-11-22/h4-5,7-9,12,15,22H,2-3,6,10-11,13-14,16-18H2,1H3
• InChIKey: JBRZWGATFZWQJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(3-fluorophenyl)-3-[2-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(3-fluorophenyl)-3-[2-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-oxoethyl]pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(3-fluorophenyl)-3-[2-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-2-oxoethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.574825
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0227146
• LogD (pH = 7.4): 3.0227146
• Log P: 3.0227146
• 摩尔折射率: 131.2956 cm^3
• 极化性: 50.742558 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -6.01
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4