(2S,6S)-6-butyl-1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 780910
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: n1c(onc1CC1CC1)CN1[C@H](C=CC[C@@H]1CC=C)CCCC
• Canonical SMILES: C=CC[C@H]1CC=C[C@@H](N1Cc1onc(n1)CC1CC1)CCCC
• InChI: InChI=1S/C19H29N3O/c1-3-5-8-17-10-6-9-16(7-4-2)22(17)14-19-20-18(21-23-19)13-15-11-12-15/h4,6,10,15-17H,2-3,5,7-9,11-14H2,1H3/t16-,17-/m0/s1
• InChIKey: DERIHEZNKBNSNO-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,6S)-6-butyl-1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: (2S,6S)-2-butyl-1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• 别名: (2S*,6S*)-2-allyl-6-butyl-1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4088364
• LogD (pH = 7.4): 4.1627564
• Log P: 4.763562
• 摩尔折射率: 95.9798 cm^3
• 极化性: 36.24955 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.68
• LOG S: -3.17
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7