methyl N-{2-[(3S,4R)-3-cyclopropaneamido-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}carbamate

• ChemBase编号: 433575
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)C(=O)CNC(=O)OC
• Canonical SMILES: COC(=O)NCC(=O)N1C[C@H]([C@@H](C1)NC(=O)C1CC1)c1ccc(cc1)C
• InChI: InChI=1S/C19H25N3O4/c1-12-3-5-13(6-4-12)15-10-22(17(23)9-20-19(25)26-2)11-16(15)21-18(24)14-7-8-14/h3-6,14-16H,7-11H2,1-2H3,(H,20,25)(H,21,24)/t15-,16+/m0/s1
• InChIKey: MKLWRVWMITUXOM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-[(3S,4R)-3-cyclopropaneamido-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}carbamate
• IUPAC传统名: methyl N-{2-[(3S,4R)-3-cyclopropaneamido-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl}carbamate
• 别名: methyl {2-[(3S*,4R*)-3-[(cyclopropylcarbonyl)amino]-4-(4-methylphenyl)-1-pyrrolidinyl]-2-oxoethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.567885
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8074814
• LogD (pH = 7.4): 0.8074812
• Log P: 0.8074815
• 摩尔折射率: 95.5984 cm^3
• 极化性: 37.092777 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.06
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6