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

• ChemBase编号: 854231
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2)C)CCCc1ccncc1
• Canonical SMILES: CC(=C)[C@H]1CCC(=CC1)CN1CCC2(CC1)N(C)C(=O)N(C2=O)CCCc1ccncc1
• InChI: InChI=1S/C26H36N4O2/c1-20(2)23-8-6-22(7-9-23)19-29-17-12-26(13-18-29)24(31)30(25(32)28(26)3)16-4-5-21-10-14-27-15-11-21/h6,10-11,14-15,23H,1,4-5,7-9,12-13,16-19H2,2-3H3/t23-/m1/s1
• InChIKey: RAZMJRNIKYRFAX-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-1-methyl-3-[3-(4-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): -0.3838727
• LogD (pH = 7.4): 1.3090327
• Log P: 2.949734
• 摩尔折射率: 128.1358 cm^3
• 极化性: 49.37738 Å^3
• 极化表面积: 56.75 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: 3.18
• LOG S: -5.24
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7