methyl (2S,4S)-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-4-propanamidopyrrolidine-2-carboxylate

• ChemBase编号: 502429
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)CC)CC1=CC[C@@H](C(=C)C)CC1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1CC1=CC[C@H](CC1)C(=C)C)NC(=O)CC
• InChI: InChI=1S/C19H30N2O3/c1-5-18(22)20-16-10-17(19(23)24-4)21(12-16)11-14-6-8-15(9-7-14)13(2)3/h6,15-17H,2,5,7-12H2,1,3-4H3,(H,20,22)/t15-,16+,17+/m1/s1
• InChIKey: MLWIQMJVSBQHPZ-IKGGRYGDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-4-propanamidopyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-4-propanamidopyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-4-(propionylamino)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.616122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3440777
• LogD (pH = 7.4): 2.1253104
• Log P: 2.1542222
• 摩尔折射率: 95.1679 cm^3
• 极化性: 37.282833 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.35
• LOG S: -3.53
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5