methyl 2-{8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate

• ChemBase编号: 659742
• 分子式: C27H30ClN3O4
• 平均质量: 495.9978
• 单一同位素质量: 495.19248414
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C/C(=C/c1ccccc1)/Cl)CC2)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)C/C(=C/c1ccccc1)/Cl)CCc1ccccc1
• InChI: InChI=1S/C27H30ClN3O4/c1-35-24(32)20-30-25(33)27(31(26(30)34)15-12-21-8-4-2-5-9-21)13-16-29(17-14-27)19-23(28)18-22-10-6-3-7-11-22/h2-11,18H,12-17,19-20H2,1H3/b23-18-
• InChIKey: NCSKYOWNMKLBOH-NKFKGCMQSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• IUPAC传统名: methyl 2-{8-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• 别名: methyl [8-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6744707
• LogD (pH = 7.4): 3.2121384
• Log P: 3.4602485
• 摩尔折射率: 136.1991 cm^3
• 极化性: 52.467216 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.34
• LOG S: -5.16
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8