8-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 738328
• 分子式: C29H31N3O2
• 平均质量: 453.57534
• 单一同位素质量: 453.24162725
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C1Cc2c(C1)cccc2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C29H31N3O2/c1-2-32-28(34)31(20-24-12-7-11-21-8-5-6-13-26(21)24)27(33)29(32)14-16-30(17-15-29)25-18-22-9-3-4-10-23(22)19-25/h3-13,25H,2,14-20H2,1H3
• InChIKey: YHSPLYHGTZHOPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1H-inden-2-yl)-1-ethyl-3-(1-naphthylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0960349
• LogD (pH = 7.4): 2.4960837
• Log P: 4.4356327
• 摩尔折射率: 134.4892 cm^3
• 极化性: 53.00346 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.23
• LOG S: -5.71
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3