N-[(3S,4R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 364678
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)C2(COC)CCC2)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: COCC1(CCC1)C(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)C)NC(=O)C1CC1
• InChI: InChI=1S/C22H30N2O3/c1-15-4-6-16(7-5-15)18-12-24(13-19(18)23-20(25)17-8-9-17)21(26)22(14-27-2)10-3-11-22/h4-7,17-19H,3,8-14H2,1-2H3,(H,23,25)/t18-,19+/m0/s1
• InChIKey: PIENPUXBMVSXFQ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.657849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4362078
• LogD (pH = 7.4): 2.4362082
• Log P: 2.4362082
• 摩尔折射率: 104.1984 cm^3
• 极化性: 40.639473 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.8
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6