methyl 1-[(3S,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 461518
• 分子式: C27H27N5O3S
• 平均质量: 501.59998
• 单一同位素质量: 501.18346075
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1c2c(ccc1)cccc2)C(=O)Nc1cc(SC)ccc1)C(=O)OC
• Canonical SMILES: CSc1cccc(c1)NC(=O)[C@@H]1C[C@@H](CN1Cc1cccc2c1cccc2)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C27H27N5O3S/c1-35-27(34)24-17-32(30-29-24)21-14-25(26(33)28-20-10-6-11-22(13-20)36-2)31(16-21)15-19-9-5-8-18-7-3-4-12-23(18)19/h3-13,17,21,25H,14-16H2,1-2H3,(H,28,33)/t21-,25-/m0/s1
• InChIKey: VDTIHSQMCAADJK-OFVILXPXSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3S,5S)-5-({[3-(methylthio)phenyl]amino}carbonyl)-1-(1-naphthylmethyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.162283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.700217
• LogD (pH = 7.4): 4.3163247
• Log P: 4.6428123
• 摩尔折射率: 153.4863 cm^3
• 极化性: 55.309235 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.37
• LOG S: -6.07
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6