methyl 1-[(3R,5S)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5-(4-phenylpiperazine-1-carbonyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 720410
• 分子式: C29H34N6O4
• 平均质量: 530.61806
• 单一同位素质量: 530.2641536
• SMILES: c1(nnn(c1)[C@@H]1C[C@@H](C(=O)N2CCN(CC2)c2ccccc2)N(C1)C/C=C/c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)c1ccccc1)C/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C29H34N6O4/c1-38-25-12-10-22(11-13-25)7-6-14-34-20-24(35-21-26(30-31-35)29(37)39-2)19-27(34)28(36)33-17-15-32(16-18-33)23-8-4-3-5-9-23/h3-13,21,24,27H,14-20H2,1-2H3/b7-6+/t24-,27+/m1/s1
• InChIKey: RNSUWTLIKVTUEN-COYOHANDSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5-(4-phenylpiperazine-1-carbonyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-5-(4-phenylpiperazine-1-carbonyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-{(3R,5S)-1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-5-[(4-phenyl-1-piperazinyl)carbonyl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8827224
• LogD (pH = 7.4): 3.2677903
• Log P: 3.4217103
• 摩尔折射率: 160.9459 cm^3
• 极化性: 56.758507 Å^3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 7