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

• ChemBase编号: 382117
• 分子式: C27H30N2O6
• 平均质量: 478.5369
• 单一同位素质量: 478.21038669
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1Cc2c(OCCC1)c(OC)ccc2)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCCOc3c(C2)cccc3OC)CC(=O)N(C1=O)C1CC1
• InChI: InChI=1S/C27H30N2O6/c1-33-21-11-7-19(8-12-21)27(16-24(31)29(26(27)32)20-9-10-20)15-23(30)28-13-4-14-35-25-18(17-28)5-3-6-22(25)34-2/h3,5-8,11-12,20H,4,9-10,13-17H2,1-2H3
• InChIKey: CBHGXCRCVYWYFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.578024
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.833204
• LogD (pH = 7.4): 1.8332042
• Log P: 1.8332042
• 摩尔折射率: 128.3404 cm^3
• 极化性: 49.904766 Å^3
• 极化表面积: 85.38 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: 0
• Log P: 2.16
• LOG S: -4.39
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 4