N-[(3S,4R)-1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 494390
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(C(=O)CN(CCOC)C)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COCCN(CC(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC)C
• InChI: InChI=1S/C19H29N3O4/c1-14(23)20-18-12-22(19(24)13-21(2)9-10-25-3)11-17(18)15-5-7-16(26-4)8-6-15/h5-8,17-18H,9-13H2,1-4H3,(H,20,23)/t17-,18+/m0/s1
• InChIKey: YSIUCEZMKMYCQV-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[N-(2-methoxyethyl)-N-methylglycyl]-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.458082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0245023
• LogD (pH = 7.4): -0.5292189
• Log P: -0.3128923
• 摩尔折射率: 99.6666 cm^3
• 极化性: 38.865658 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.32
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8