(2S,4S)-N-(2-phenylethyl)-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 859489
• 分子式: C24H32N6O
• 平均质量: 420.55048
• 单一同位素质量: 420.26375967
• SMILES: N1([C@@H](C[C@H](n2nnnc2)C1)C(=O)NCCc1ccccc1)CC1=CC[C@@H](C(=C)C)CC1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1CC1=CC[C@H](CC1)C(=C)C)n1cnnn1)NCCc1ccccc1
• InChI: InChI=1S/C24H32N6O/c1-18(2)21-10-8-20(9-11-21)15-29-16-22(30-17-26-27-28-30)14-23(29)24(31)25-13-12-19-6-4-3-5-7-19/h3-8,17,21-23H,1,9-16H2,2H3,(H,25,31)/t21-,22+,23+/m1/s1
• InChIKey: VBLRUPSDYYXYRL-VJBWXMMDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-(2-phenylethyl)-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-(2-phenylethyl)-1-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-N-(2-phenylethyl)-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.283301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0260491
• LogD (pH = 7.4): 2.6082382
• Log P: 2.896984
• 摩尔折射率: 136.0304 cm^3
• 极化性: 47.087967 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 4.44
• LOG S: -4.85
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8