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

• ChemBase编号: 828325
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CN(CCOC)C)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: COCCN(CC(=O)N1C[C@H]([C@@H](C1)NC(=O)C1CC1)c1ccc(cc1)C)C
• InChI: InChI=1S/C21H31N3O3/c1-15-4-6-16(7-5-15)18-12-24(20(25)14-23(2)10-11-27-3)13-19(18)22-21(26)17-8-9-17/h4-7,17-19H,8-14H2,1-3H3,(H,22,26)/t18-,19+/m0/s1
• InChIKey: XIHFVVLPAQIQPL-RBUKOAKNSA-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-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-{2-[(2-methoxyethyl)(methyl)amino]acetyl}-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-[N-(2-methoxyethyl)-N-methylglycyl]-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.577842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57361335
• LogD (pH = 7.4): 0.92166996
• Log P: 1.1379966
• 摩尔折射率: 105.6438 cm^3
• 极化性: 41.053486 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.86
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8