3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 703709
• 分子式: C29H37N3O4
• 平均质量: 491.62178
• 单一同位素质量: 491.27840668
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(CC1)cccc3)CC2)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCc2c(C1)cccc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C29H37N3O4/c1-35-19-5-16-32-28(34)31(21-22-8-12-26(36-2)13-9-22)27(33)29(32)14-17-30(18-15-29)25-11-10-23-6-3-4-7-24(23)20-25/h3-4,6-9,12-13,25H,5,10-11,14-21H2,1-2H3
• InChIKey: XFVMGKJMNJMJGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-(3-methoxypropyl)-8-(1,2,3,4-tetrahydro-2-naphthalenyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• LogD (pH = 7.4): 1.2619598
• Log P: 3.3892295
• 摩尔折射率: 140.2635 cm^3
• 极化性: 54.19684 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.0024586737

Provided by Chembridge

• Log P: 3.38
• LOG S: -4.71
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0