N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyridin-4-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 723547
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2(COC)CCC2)C1)C1CC1)c1cc(ncc1)C
• Canonical SMILES: COCC1(CCC1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1ccnc(c1)C
• InChI: InChI=1S/C20H29N3O2/c1-14-10-16(6-9-21-14)23-11-17(15-4-5-15)18(12-23)22-19(24)20(13-25-2)7-3-8-20/h6,9-10,15,17-18H,3-5,7-8,11-13H2,1-2H3,(H,22,24)/t17-,18+/m1/s1
• InChIKey: FTZUUJXQVSNDLD-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyridin-4-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyridin-4-yl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2-methyl-4-pyridinyl)-3-pyrrolidinyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.435693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40705547
• LogD (pH = 7.4): 0.60298055
• Log P: 1.854972
• 摩尔折射率: 97.6723 cm^3
• 极化性: 37.827667 Å^3
• 极化表面积: 54.46 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: 2.33
• LOG S: -3.69
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6