1-[(2R,6R)-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 495742
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: C(=O)(N1[C@@H](C=CC[C@H]1CC=C)CC=C)CN1CCN(CCC1)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CN1CCCN(CC1)C)CC=C
• InChI: InChI=1S/C19H31N3O/c1-4-8-17-10-6-11-18(9-5-2)22(17)19(23)16-21-13-7-12-20(3)14-15-21/h4-6,10,17-18H,1-2,7-9,11-16H2,3H3/t17-,18-/m1/s1
• InChIKey: MTVFIIXIVCDYIJ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,6R)-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-[(2R,6R)-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone
• 别名: 1-{2-[(2R*,6R*)-2,6-diallyl-3,6-dihydropyridin-1(2H)-yl]-2-oxoethyl}-4-methyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0159382
• LogD (pH = 7.4): 0.72501343
• Log P: 2.0193498
• 摩尔折射率: 98.8842 cm^3
• 极化性: 37.826164 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.54
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6