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

• ChemBase编号: 327274
• 分子式: C17H28N2O3S
• 平均质量: 340.48082
• 单一同位素质量: 340.18206377
• SMILES: S(=O)(=O)(N(CCC(=O)N1[C@H](C=C(C[C@@H]1CC=C)C)CC=C)C)C
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)CCN(S(=O)(=O)C)C)CC=C)C
• InChI: InChI=1S/C17H28N2O3S/c1-6-8-15-12-14(3)13-16(9-7-2)19(15)17(20)10-11-18(4)23(5,21)22/h6-7,12,15-16H,1-2,8-11,13H2,3-5H3/t15-,16-/m0/s1
• InChIKey: DVTZEGKOSPBIRM-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3145766
• LogD (pH = 7.4): 1.3145776
• Log P: 1.3145776
• 摩尔折射率: 94.8223 cm^3
• 极化性: 37.10895 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.08
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7