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

• ChemBase编号: 565868
• 分子式: C31H38N4O2
• 平均质量: 498.65902
• 单一同位素质量: 498.29947648
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C31H38N4O2/c1-24(2)28-12-10-26(11-13-28)22-33-19-15-31(16-20-33)29(36)34(23-27-9-6-17-32-21-27)30(37)35(31)18-14-25-7-4-3-5-8-25/h3-10,17,21,28H,1,11-16,18-20,22-23H2,2H3/t28-/m1/s1
• InChIKey: QOFNSUJORBQKOX-MUUNZHRXSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-phenylethyl)-8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-1-(2-phenylethyl)-3-(3-pyridinylmethyl)-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): 0.9645196
• LogD (pH = 7.4): 2.6355352
• Log P: 4.2296386
• 摩尔折射率: 148.1474 cm^3
• 极化性: 57.14009 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: 4.74
• LOG S: -6.04
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8