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

• ChemBase编号: 418096
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2(COC)CCC2)C1)C(C)C)c1ccncc1
• Canonical SMILES: COCC1(CCC1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1ccncc1
• InChI: InChI=1S/C19H29N3O2/c1-14(2)16-11-22(15-5-9-20-10-6-15)12-17(16)21-18(23)19(13-24-3)7-4-8-19/h5-6,9-10,14,16-17H,4,7-8,11-13H2,1-3H3,(H,21,23)/t16-,17+/m1/s1
• InChIKey: LGPRSSQNSGKCDM-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.459873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2043647
• LogD (pH = 7.4): 1.3510715
• Log P: 2.1873279
• 摩尔折射率: 94.883 cm^3
• 极化性: 36.789833 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: 2.39
• LOG S: -3.66
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6