3-ethyl-1-(3-methylbutyl)-8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 667280
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2)CCC(C)C)CC
• Canonical SMILES: CCN1C(=O)N(C2(C1=O)CCN(CC2)CC1=CC[C@H](CC1)C(=C)C)CCC(C)C
• InChI: InChI=1S/C24H39N3O2/c1-6-26-22(28)24(27(23(26)29)14-11-18(2)3)12-15-25(16-13-24)17-20-7-9-21(10-8-20)19(4)5/h7,18,21H,4,6,8-17H2,1-3,5H3/t21-/m1/s1
• InChIKey: JTEBKBHQJKRMGT-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(3-methylbutyl)-8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-1-(3-methylbutyl)-8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-8-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-1-(3-methylbutyl)-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): 0.48404276
• LogD (pH = 7.4): 2.0843272
• Log P: 3.6774297
• 摩尔折射率: 119.4949 cm^3
• 极化性: 46.208557 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 4.71
• LOG S: -4.91
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5