1-benzyl-8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 352985
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC1=CC[C@@H]3C([C@H]1C3)(C)C)CC2)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccccc1
• InChI: InChI=1S/C27H37N3O3/c1-26(2)22-10-9-21(23(26)17-22)19-28-13-11-27(12-14-28)24(31)29(15-16-33-3)25(32)30(27)18-20-7-5-4-6-8-20/h4-9,22-23H,10-19H2,1-3H3/t22-,23-/m0/s1
• InChIKey: TZDGMCLSRYWCJL-GOTSBHOMSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3636302
• LogD (pH = 7.4): 1.0505348
• Log P: 2.96905
• 摩尔折射率: 130.2222 cm^3
• 极化性: 50.478153 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 4.02
• LOG S: -4.13
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6