8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 490779
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(Cc1cc2c(OCO2)cc1)C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)CC(Cc1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C27H33N3O5/c1-19(14-21-6-9-23-24(15-21)35-18-34-23)16-29-12-10-27(11-13-29)25(31)30(26(32)28(27)2)17-20-4-7-22(33-3)8-5-20/h4-9,15,19H,10-14,16-18H2,1-3H3
• InChIKey: VQZVCFQCPJGNEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[2-(2H-1,3-benzodioxol-5-ylmethyl)propyl]-3-[(4-methoxyphenyl)methyl]-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-(4-methoxybenzyl)-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.12353317
• LogD (pH = 7.4): 1.1516559
• Log P: 3.264796
• 摩尔折射率: 131.6133 cm^3
• 极化性: 51.262127 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.35
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 6