(2S,4R)-N-(diphenylmethyl)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 615059
• 分子式: C29H32N6O3
• 平均质量: 512.60278
• 单一同位素质量: 512.25358891
• SMILES: N1([C@H](C(=O)NC(c2ccccc2)c2ccccc2)C[C@@H](n2nnnc2)C1)Cc1cc(c(cc1)OC)OCC
• Canonical SMILES: CCOc1cc(ccc1OC)CN1C[C@@H](C[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)n1cnnn1
• InChI: InChI=1S/C29H32N6O3/c1-3-38-27-16-21(14-15-26(27)37-2)18-34-19-24(35-20-30-32-33-35)17-25(34)29(36)31-28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-16,20,24-25,28H,3,17-19H2,1-2H3,(H,31,36)/t24-,25+/m1/s1
• InChIKey: KMBOZISKQBCPEE-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(diphenylmethyl)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-(diphenylmethyl)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-(diphenylmethyl)-1-(3-ethoxy-4-methoxybenzyl)-4-(1H-tetrazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.488788
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.585321
• LogD (pH = 7.4): 3.6393297
• Log P: 3.700883
• 摩尔折射率: 157.8521 cm^3
• 极化性: 55.94046 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.98
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 7