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

• ChemBase编号: 757819
• 分子式: C27H38N4O2
• 平均质量: 450.61622
• 单一同位素质量: 450.29947648
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CC1=CC[C@H](CC1)C(=C)C)CCCc1cccnc1
• InChI: InChI=1S/C27H38N4O2/c1-4-31-26(33)30(16-6-8-22-7-5-15-28-19-22)25(32)27(31)13-17-29(18-14-27)20-23-9-11-24(12-10-23)21(2)3/h5,7,9,15,19,24H,2,4,6,8,10-14,16-18,20H2,1,3H3/t24-/m1/s1
• InChIKey: BZACFDHLGSCKLX-XMMPIXPASA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-3-[3-(3-pyridinyl)propyl]-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): 0.020699928
• LogD (pH = 7.4): 1.7121085
• Log P: 3.306542
• 摩尔折射率: 132.8844 cm^3
• 极化性: 51.220448 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -5.52
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7