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

• ChemBase编号: 701214
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(C1(COC)CCC1)N[C@@H]1[C@H](CN(C1)Cc1ccncc1)C(C)C
• Canonical SMILES: COCC1(CCC1)C(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1ccncc1
• InChI: InChI=1S/C20H31N3O2/c1-15(2)17-12-23(11-16-5-9-21-10-6-16)13-18(17)22-19(24)20(14-25-3)7-4-8-20/h5-6,9-10,15,17-18H,4,7-8,11-14H2,1-3H3,(H,22,24)/t17-,18+/m1/s1
• InChIKey: HPWKLVLBAIFOGU-MSOLQXFVSA-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-ylmethyl)pyrrolidin-3-yl]cyclobutane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(4-pyridinylmethyl)-3-pyrrolidinyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.476843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67523736
• LogD (pH = 7.4): 1.0999697
• Log P: 2.0206807
• 摩尔折射率: 98.9971 cm^3
• 极化性: 39.018135 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 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: -1.36
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7