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

• ChemBase编号: 552281
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)CC1=CC[C@H](CC1)C(=C)C)Cc1ccccn1
• InChI: InChI=1S/C25H34N4O2/c1-4-29-24(31)28(18-22-7-5-6-14-26-22)23(30)25(29)12-15-27(16-13-25)17-20-8-10-21(11-9-20)19(2)3/h5-8,14,21H,2,4,9-13,15-18H2,1,3H3/t21-/m1/s1
• InChIKey: DUHYZZRMDHYMTH-OAQYLSRUSA-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-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-3-(2-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): -0.55568707
• LogD (pH = 7.4): 1.0614622
• Log P: 2.654784
• 摩尔折射率: 123.0062 cm^3
• 极化性: 47.5336 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.81
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5