N-methyl-N-[(5-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}furan-2-yl)methyl]methanesulfonamide

• ChemBase编号: 506066
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: S(=O)(=O)(N(Cc1oc(CN2[C@H](C=C(C[C@@H]2CC=C)C)CC=C)cc1)C)C
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1Cc1ccc(o1)CN(S(=O)(=O)C)C)CC=C)C
• InChI: InChI=1S/C20H30N2O3S/c1-6-8-17-12-16(3)13-18(9-7-2)22(17)15-20-11-10-19(25-20)14-21(4)26(5,23)24/h6-7,10-12,17-18H,1-2,8-9,13-15H2,3-5H3/t17-,18-/m0/s1
• InChIKey: YPFZCYKIHAVRAP-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}furan-2-yl)methyl]methanesulfonamide
• IUPAC传统名: N-methyl-N-[(5-{[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}furan-2-yl)methyl]methanesulfonamide
• 别名: N-[(5-{[(2S*,6S*)-2,6-diallyl-4-methyl-3,6-dihydropyridin-1(2H)-yl]methyl}-2-furyl)methyl]-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.72882164
• LogD (pH = 7.4): 0.6824806
• Log P: 2.6052897
• 摩尔折射率: 107.8464 cm^3
• 极化性: 42.032173 Å^3
• 极化表面积: 53.76 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: 3.5
• LOG S: -3.94
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8